How to use MOPAC2012
How to run lanthanide complexes Sparkle calculations with MOPAC2012
To run a Sparkle calculation in MOPAC2012, create a data-file with extension .mop which describes a molecular system and specifies the type of calculation that is to be carried out.
The lanthanide sparkles are represented by their respective element symbols like any atom in MOPAC.
Sparkles are overall neutral species
When one uses a lanthanide as an element symbol in MOPAC2012, one is actually introducing an “overall neutral species” in the calculation, that is: a +3 charged sparkle plus three electrons which will be donated to the molecular orbitals of the organic part of the complex. If the whole complex is charged, then this must be indicated with the appropriate CHARGE keyword.
For a Sparkle/RM1 calculation, use the keywords RM1 and SPARKLE in the keyword line.
For a Sparkle/AM1 calculation, use the keywords AM1 and SPARKLE in the keyword line.
For a Sparkle/PM3 calculation, use the keywords PM3 and SPARKLE in the keyword line.
For a Sparkle/PM6 calculation, use the keywords PM6 and SPARKLE in the keyword line.
For a Sparkle/PM7 calculation, use the keyword SPARKLE in the keyword line.
Command MOPAC to run the calculation using that data-file.
Get the desired output on the system from the output files created by MOPAC. MOPAC2012 output files with extension .arc may be confused with some types of compressed files in some Windows systems. Be sure to open them with notepad, or a similar text editor.
MOPAC2012 Input (.mop) and output (.arc) files input and output files for the sample complex [Eu(TREN-1,2-HOIQO)(H2O)2] are provided in the other tabs.
RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD Eu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 2.40130002 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.41329998 +1 73.3188915 +1 0.0000000 +0 1 2 0 0.0000 O 2.41560004 +1 136.1522283 +1 -148.2264506 +1 1 2 3 0.0000 O 2.42759994 +1 75.8189429 +1 -83.0164816 +1 1 2 3 0.0000 O 2.44019999 +1 140.7590793 +1 83.3544198 +1 1 2 3 0.0000 O 2.45150000 +1 71.2951000 +1 75.1987247 +1 1 2 3 0.0000 O 2.47349995 +1 134.0083389 +1 -35.3091509 +1 1 2 3 0.0000 O 2.48696113 +1 68.6581933 +1 -162.4015166 +1 1 2 3 0.0000 O 2.16879997 +1 65.0434958 +1 -94.6734992 +1 9 1 2 0.0000 H 0.81019999 +1 122.2530042 +1 147.1422008 +1 7 1 2 0.0000 H 0.68950001 +1 133.2503003 +1 147.0356821 +1 2 1 3 0.0000 H 0.57640000 +1 113.5800958 +1 178.4175086 +1 3 1 2 0.0000 H 0.98329994 +1 113.9415004 +1 -43.0679040 +1 4 1 2 0.0000 H 0.96950005 +1 115.1860977 +1 -30.3621968 +1 8 1 2 0.0000 H 0.87250004 +1 114.9867978 +1 -35.6161987 +1 6 1 2 0.0000 O 2.17550006 +1 60.5321004 +1 176.0864888 +1 10 9 1 0.0000 H 0.80340008 +1 132.9935008 +1 152.8898929 +1 5 1 2 0.0000 H 0.69780005 +1 115.9063097 +1 -22.2332976 +1 5 1 2 0.0000 N 1.21980000 +1 29.7419988 +1 -0.6267995 +1 17 10 9 0.0000 C 1.43720000 +1 130.4953009 +1 -38.3812999 +1 7 1 2 0.0000 H 0.98000002 +1 105.8232022 +1 175.4479078 +1 21 7 1 0.0000 C 1.52600003 +1 110.5825972 +1 60.4642067 +1 21 7 1 0.0000 H 0.94309999 +1 106.1633985 +1 167.3183064 +1 23 21 7 0.0000 H 0.92780002 +1 113.8997972 +1 60.2373136 +1 23 21 7 0.0000 C 1.45340000 +1 130.7516023 +1 -34.8440004 +1 2 1 3 0.0000 H 0.90689997 +1 107.2520028 +1 173.0989738 +1 26 2 1 0.0000 C 1.51440001 +1 108.6626981 +1 59.0992716 +1 26 2 1 0.0000 H 0.88159993 +1 108.0089016 +1 166.0105842 +1 28 26 2 0.0000 H 1.17030006 +1 114.2617003 +1 51.3837852 +1 28 26 2 0.0000 C 1.44899997 +1 130.0770051 +1 35.0870969 +1 3 1 2 0.0000 H 0.91129993 +1 108.3071080 +1 179.4605259 +1 31 3 1 0.0000 C 1.50980008 +1 109.6185956 +1 64.6887254 +1 31 3 1 0.0000 H 1.11140004 +1 105.7827986 +1 175.1525585 +1 33 31 3 0.0000 H 0.97669999 +1 106.7832982 +1 51.7856672 +1 33 31 3 0.0000 C 1.46529999 +1 129.7398984 +1 174.6964004 +1 4 1 2 0.0000 H 0.88299993 +1 105.4104008 +1 177.8830777 +1 36 4 1 0.0000 C 1.51180001 +1 109.0380987 +1 -63.6419240 +1 36 4 1 0.0000 H 0.94920003 +1 110.9939003 +1 -57.3032390 +1 38 36 4 0.0000 H 1.02760006 +1 109.8511971 +1 -163.7475376 +1 38 36 4 0.0000 C 1.45909999 +1 129.4521028 +1 -175.0250988 +1 8 1 2 0.0000 H 1.05990001 +1 115.5030038 +1 174.2325780 +1 41 8 1 0.0000 C 1.52400004 +1 109.1722977 +1 -63.1240218 +1 41 8 1 0.0000 H 0.84029998 +1 108.2275005 +1 -49.8496493 +1 43 41 8 0.0000 H 0.82710001 +1 119.6902968 +1 -174.4842481 +1 43 41 8 0.0000 C 1.47269998 +1 129.4425016 +1 -178.2413011 +1 6 1 2 0.0000 H 1.11550003 +1 102.4762006 +1 -169.7391991 +1 46 6 1 0.0000 C 1.50609995 +1 109.2705025 +1 -59.7492956 +1 46 6 1 0.0000 H 0.86069997 +1 108.1042026 +1 -52.7226149 +1 48 46 6 0.0000 H 0.96759999 +1 107.3805997 +1 -167.9254222 +1 48 46 6 0.0000
******************************************************************************* ** Site#: XXXXX For non-commercial use only Version 14.014L 64BITS** ******************************************************************************* ** Cite this work as: ** ** ** ** (a) MOPAC2012, James J. P. Stewart, Stewart Computational Chemistry, ** ** Version 14.014L web: HTTP://OpenMOPAC.net Days remaining: 348 ** ** ** ** AND ** ** ** ** (b) Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. ** ** DOI: 10.1021/ct3004645. ** ******************************************************************************* ** ** ** MOPAC2012 ** ** ** ******************************************************************************* RM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Fri Jan 31 11:11:06 2014 * * SPARKLE - Use SPARKLES when they exist. * RM1 - The RM1 Hamiltonian to be used * * * * CHARGE ON SYSTEM = 2 * * * * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * BFGS - USE THE BFGS GEOMETRY OPTIMIZER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW 0.250 ******************************************************************************* RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 * 0.00000000 * 0.00000000 * 2 O 2.40130002 * 0.00000000 * 0.00000000 * 3 O 0.69272495 * 2.31174154 * 0.00000000 * 4 O -1.74208941 * -1.42261241 * 0.88114810 * 5 O 0.59473008 * 0.28616239 * 2.33616110 * 6 O -1.88991756 * 0.17864001 * -1.53325646 * 7 O 0.78618133 * 0.59319981 * -2.24496885 * 8 O -1.71849639 * 1.45177465 * 1.02826190 * 9 O 0.90508214 * -2.20800854 * 0.70035724 * 10 O 0.42283274 * -2.04366622 * -1.40775102 * 11 H 0.37967013 * 0.38556078 * -2.91434072 * 12 H 2.87373633 * -0.42135843 * 0.27326044 * 13 H 0.25306359 * 2.68419559 * -0.01458884 * 14 H -1.57504704 * -2.38328202 * 0.75430366 * 15 H -1.46067681 * 1.86680515 * 1.86564419 * 16 H -1.76867051 * 0.72069655 * -2.20610873 * 17 O 1.34378762 * -3.86708382 * -0.65955928 * 18 H 0.22181608 * 0.63212104 * 2.95801273 * 19 H 1.23272418 * 0.06905574 * 2.51713941 * 20 N 0.91123357 * -2.74292616 * -0.46700128 * 21 C 1.89697846 * 1.40491868 * -2.66064429 * 22 H 1.92354894 * 1.34108184 * -3.63820191 * 23 C 3.21040236 * 0.81825332 * -2.15131384 * 24 H 3.89675095 * 1.27038267 * -2.61385276 * 25 H 3.38320486 * -0.03979322 * -2.45906099 * 26 C 3.35005184 * 0.90361758 * -0.62906027 * 27 H 4.17698273 * 0.66965138 * -0.33938343 * 28 C 3.10820801 * 2.30305163 * -0.10322445 * 29 H 3.80084637 * 2.80117110 * -0.32536746 * 30 H 3.07858663 * 2.37966562 * 1.06418940 * 31 C 1.82958937 * 2.94494796 * -0.63733023 * 32 H 1.80311696 * 3.83633627 * -0.44973049 * 33 C 1.69270438 * 2.84098678 * -2.13731385 * 34 H 2.54281775 * 3.41933752 * -2.55924717 * 35 H 0.80436553 * 3.17809990 * -2.36348129 * 36 C -3.19488073 * -1.23160512 * 0.88534922 * 37 H -3.52615009 * -1.95942861 * 1.25981212 * 38 C -3.52975435 * -0.01378567 * 1.71620102 * 39 H -3.19427758 * -0.10216073 * 2.59973137 * 40 H -4.52918811 * -0.01840836 * 1.95509992 * 41 C -3.16993270 * 1.30312448 * 1.04270299 * 42 H -3.69513481 * 2.00927164 * 1.63338646 * 43 C -3.69507304 * 1.37915277 * -0.38594092 * 44 H -3.36667208 * 2.06119287 * -0.75073972 * 45 H -4.51070696 * 1.37847747 * -0.52318261 * 46 C -3.33364629 * 0.17991410 * -1.24258320 * 47 H -3.78416834 * 0.08780597 * -2.25889333 * 48 C -3.70408394 * -1.10971309 * -0.55849641 * 49 H -3.41471395 * -1.76110445 * -1.04094717 * 50 H -4.66996008 * -1.16723872 * -0.55361628 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 O 2.4013 0.0000 0.0000 3 O 0.6927 2.3117 0.0000 4 O -1.7421 -1.4226 0.8811 5 O 0.5947 0.2862 2.3362 6 O -1.8899 0.1786 -1.5333 7 O 0.7862 0.5932 -2.2450 8 O -1.7185 1.4518 1.0283 9 O 0.9051 -2.2080 0.7004 10 O 0.4228 -2.0437 -1.4078 11 H 0.3797 0.3856 -2.9143 12 H 2.8737 -0.4214 0.2733 13 H 0.2531 2.6842 -0.0146 14 H -1.5750 -2.3833 0.7543 15 H -1.4607 1.8668 1.8656 16 H -1.7687 0.7207 -2.2061 17 O 1.3438 -3.8671 -0.6596 18 H 0.2218 0.6321 2.9580 19 H 1.2327 0.0691 2.5171 20 N 0.9112 -2.7429 -0.4670 21 C 1.8970 1.4049 -2.6606 22 H 1.9235 1.3411 -3.6382 23 C 3.2104 0.8183 -2.1513 24 H 3.8968 1.2704 -2.6139 25 H 3.3832 -0.0398 -2.4591 26 C 3.3501 0.9036 -0.6291 27 H 4.1770 0.6697 -0.3394 28 C 3.1082 2.3031 -0.1032 29 H 3.8008 2.8012 -0.3254 30 H 3.0786 2.3797 1.0642 31 C 1.8296 2.9449 -0.6373 32 H 1.8031 3.8363 -0.4497 33 C 1.6927 2.8410 -2.1373 34 H 2.5428 3.4193 -2.5592 35 H 0.8044 3.1781 -2.3635 36 C -3.1949 -1.2316 0.8853 37 H -3.5262 -1.9594 1.2598 38 C -3.5298 -0.0138 1.7162 39 H -3.1943 -0.1022 2.5997 40 H -4.5292 -0.0184 1.9551 41 C -3.1699 1.3031 1.0427 42 H -3.6951 2.0093 1.6334 43 C -3.6951 1.3792 -0.3859 44 H -3.3667 2.0612 -0.7507 45 H -4.5107 1.3785 -0.5232 46 C -3.3336 0.1799 -1.2426 47 H -3.7842 0.0878 -2.2589 48 C -3.7041 -1.1097 -0.5585 49 H -3.4147 -1.7611 -1.0409 50 H -4.6700 -1.1672 -0.5536 ===================== shared-memory parallel CPU Section ====================== ** ** ** MOPAC calculations will run in shared-memory parallel CPUs ** ** ** ** Number of Threads = 12 ** ** ** ** ** ** For information on this work, see: ** ** ** ** Maia, J.D.C., et al., J. Chem. Theory Comput. 2012, 8, 3072-3081. ** ** DOI: 10.1021/ct3004645. ** ** ** ===================== shared-memory parallel CPU Section ====================== H: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) C: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) N: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) O: (RM1): G.B. ROCHA, R.O. FREIRE, A.M.SIMAS, J.J.P. STEWART, J. COMP. CHEM. 27, 1101 (2006) Eu: (RM1): Filho, M.A.M., Dutra, J.D.L., et al RSC Adv., 2013, DOI: 10.1039/C3RA41406J Empirical Formula: C12 H26 N O10 Eu = 50 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 70 Geometry optimization using BFGS CYCLE: 1 TIME: 0.066 TIME LEFT: 2.00D GRAD.: 520.417 HEAT: 347.9237 CYCLE: 581 TIME: 0.031 TIME LEFT: 2.00D GRAD.: 0.270 HEAT: 208.0473 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- RM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED RM1 CALCULATION MOPAC2012 (Version: 14.014L) Fri Jan 31 11:11:29 2014 No. of days left = 348 FINAL HEAT OF FORMATION = 208.04718 KCAL/MOL = 870.46940 KJ/MOL TOTAL ENERGY = -5263.90216 EV ELECTRONIC ENERGY = -40922.02128 EV POINT GROUP: C1 CORE-CORE REPULSION = 35658.11912 EV COSMO AREA = 320.74 SQUARE ANGSTROMS COSMO VOLUME = 417.57 CUBIC ANGSTROMS GRADIENT NORM = 0.23148 IONIZATION POTENTIAL = 17.665261 EV HOMO LUMO ENERGIES (EV) = -17.665 -5.168 NO. OF FILLED LEVELS = 70 MOLECULAR WEIGHT = 496.302 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 24 H 40 9.88931 H 32 O 17 8.00892 H 47 H 18 6.68211 SCF CALCULATIONS = 1004 WALL-CLOCK TIME = 22.637 SECONDS COMPUTATION TIME = 4 MINUTES AND 28.874 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.05393040 * -0.13990481 * -0.13697337 * 2 O 2.36760418 * 0.59989128 * 0.46774073 * 3 O 0.29183539 * 2.27993277 * -0.74057396 * 4 O -1.82475731 * -1.39135547 * 0.94948046 * 5 O 0.80686189 * -0.78397450 * 2.18147414 * 6 O -2.06981553 * -0.06425754 * -1.45155369 * 7 O 1.47493524 * 0.15849509 * -2.17584038 * 8 O -1.48705704 * 1.44454940 * 1.04848435 * 9 O 0.55583433 * -2.51141293 * 0.13917363 * 10 O -0.03620710 * -1.95553176 * -1.76919588 * 11 H 1.49330707 * -0.45735989 * -2.94244354 * 12 H 2.95870407 * 0.19630966 * 1.13650174 * 13 H -0.42181436 * 2.94411810 * -0.82218232 * 14 H -1.75498535 * -2.31658030 * 1.26849706 * 15 H -1.27268667 * 2.21004784 * 1.61808775 * 16 H -2.17362948 * -0.45055676 * -2.34841451 * 17 O 0.42956333 * -4.04822959 * -1.39592227 * 18 H 0.89357972 * -0.32830156 * 3.04070638 * 19 H 1.05605807 * -1.69619213 * 2.45350764 * 20 N 0.32565076 * -2.93004753 * -1.03922005 * 21 C 2.46625801 * 1.11451099 * -2.54181016 * 22 H 2.85549746 * 0.85941057 * -3.56866963 * 23 C 3.61370894 * 1.04275234 * -1.53911521 * 24 H 4.46644443 * 1.64787678 * -1.92633566 * 25 H 4.02573791 * 0.00991892 * -1.48596029 * 26 C 3.24248315 * 1.54994703 * -0.15016915 * 27 H 4.17446563 * 1.63225637 * 0.47895381 * 28 C 2.54386020 * 2.90505086 * -0.17780640 * 29 H 3.30954810 * 3.68388634 * -0.40928763 * 30 H 2.18247962 * 3.18559503 * 0.83579078 * 31 C 1.42548810 * 3.02312765 * -1.20691859 * 32 H 1.12225689 * 4.10522604 * -1.29440350 * 33 C 1.82170846 * 2.49641828 * -2.58115796 * 34 H 2.53993945 * 3.21217793 * -3.04542211 * 35 H 0.95235067 * 2.50602734 * -3.27542286 * 36 C -3.21047178 * -1.11308184 * 1.13514519 * 37 H -3.67245815 * -1.94893831 * 1.73399588 * 38 C -3.34594761 * 0.19094839 * 1.91515923 * 39 H -2.80280782 * 0.13021654 * 2.88398096 * 40 H -4.41320630 * 0.31166799 * 2.21669777 * 41 C -2.92099274 * 1.42618578 * 1.13055008 * 42 H -3.24625380 * 2.35072930 * 1.68754180 * 43 C -3.49205729 * 1.47368095 * -0.28333152 * 44 H -3.03237641 * 2.29934936 * -0.86955537 * 45 H -4.56610335 * 1.76940236 * -0.20921587 * 46 C -3.42290991 * 0.15940604 * -1.05663689 * 47 H -4.05886025 * 0.25074050 * -1.98336245 * 48 C -3.89063107 * -1.03331758 * -0.22817740 * 49 H -3.75361192 * -1.98342955 * -0.79241699 * 50 H -4.99330564 * -0.96838265 * -0.08182719 * CARTESIAN COORDINATES 1 Eu 0.053930397 -0.139904805 -0.136973367 2 O 2.367604183 0.599891281 0.467740728 3 O 0.291835386 2.279932767 -0.740573960 4 O -1.824757310 -1.391355466 0.949480460 5 O 0.806861890 -0.783974499 2.181474143 6 O -2.069815532 -0.064257535 -1.451553690 7 O 1.474935243 0.158495088 -2.175840379 8 O -1.487057040 1.444549399 1.048484347 9 O 0.555834326 -2.511412928 0.139173631 10 O -0.036207100 -1.955531756 -1.769195878 11 H 1.493307067 -0.457359886 -2.942443541 12 H 2.958704073 0.196309663 1.136501744 13 H -0.421814365 2.944118105 -0.822182322 14 H -1.754985346 -2.316580304 1.268497061 15 H -1.272686668 2.210047845 1.618087755 16 H -2.173629478 -0.450556758 -2.348414511 17 O 0.429563329 -4.048229593 -1.395922275 18 H 0.893579724 -0.328301558 3.040706377 19 H 1.056058066 -1.696192128 2.453507645 20 N 0.325650758 -2.930047533 -1.039220047 21 C 2.466258014 1.114510991 -2.541810156 22 H 2.855497463 0.859410567 -3.568669631 23 C 3.613708939 1.042752341 -1.539115213 24 H 4.466444434 1.647876779 -1.926335656 25 H 4.025737909 0.009918917 -1.485960288 26 C 3.242483148 1.549947029 -0.150169147 27 H 4.174465632 1.632256368 0.478953813 28 C 2.543860201 2.905050858 -0.177806402 29 H 3.309548101 3.683886340 -0.409287626 30 H 2.182479625 3.185595027 0.835790780 31 C 1.425488098 3.023127646 -1.206918590 32 H 1.122256886 4.105226042 -1.294403497 33 C 1.821708459 2.496418282 -2.581157961 34 H 2.539939449 3.212177929 -3.045422112 35 H 0.952350668 2.506027343 -3.275422863 36 C -3.210471785 -1.113081844 1.135145185 37 H -3.672458148 -1.948938306 1.733995879 38 C -3.345947613 0.190948393 1.915159232 39 H -2.802807818 0.130216540 2.883980955 40 H -4.413206297 0.311667993 2.216697775 41 C -2.920992736 1.426185778 1.130550076 42 H -3.246253800 2.350729304 1.687541801 43 C -3.492057292 1.473680950 -0.283331518 44 H -3.032376410 2.299349358 -0.869555370 45 H -4.566103348 1.769402360 -0.209215865 46 C -3.422909906 0.159406035 -1.056636892 47 H -4.058860250 0.250740496 -1.983362448 48 C -3.890631066 -1.033317582 -0.228177403 49 H -3.753611921 -1.983429547 -0.792416990 50 H -4.993305636 -0.968382647 -0.081827191 Empirical Formula: C12 H26 N O10 Eu = 50 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -47.90953 -45.99583 -45.83293 -44.06744 -43.89259 -43.61178 -43.48984 -43.38996 -43.16942 -41.04248 -39.91252 -39.83623 -35.91802 -35.89637 -35.86159 -35.76932 -30.75245 -29.55834 -29.51598 -29.43435 -29.37018 -27.20694 -27.06332 -26.05783 -25.98580 -25.89459 -25.77769 -25.56815 -25.50308 -25.43188 -25.41287 -24.99331 -24.83336 -23.81581 -23.59892 -23.54977 -23.29197 -23.21730 -22.75488 -22.70101 -22.65696 -22.51783 -21.66371 -21.63716 -21.46014 -21.44533 -21.11416 -20.96435 -20.91813 -19.70202 -19.68868 -19.61445 -19.48463 -19.46018 -19.39352 -19.26251 -19.22225 -19.16020 -19.15230 -19.09763 -18.96267 -18.85934 -18.48252 -18.45504 -17.89940 -17.87829 -17.87392 -17.76067 -17.69458 -17.66526 -5.16785 -4.45576 -4.20579 -4.16693 -4.08391 -3.79566 -3.70500 -3.64716 -3.47958 -3.24196 -3.23704 -3.15153 -3.12962 -3.05091 -3.00362 -2.86741 -2.84230 -2.81881 -2.78833 -2.77950 -2.68504 -2.47762 -2.36422 -2.28090 -2.25843 -2.25181 -2.23976 -2.21081 -2.19390 -2.17650 -2.11154 -2.01183 -1.84252 -1.79789 -1.75703 -1.69940 -1.68197 -1.59052 -1.56603 -1.51000 -1.39144 -1.37588 -1.30217 -1.29700 -1.18708 -1.06686 0.13047 1.26881 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Eu 3.000000 0.0000 2 O -0.570117 6.5701 1.84648 4.72364 3 O -0.568895 6.5689 1.84710 4.72180 4 O -0.557806 6.5578 1.84512 4.71269 5 O -0.587433 6.5874 1.82244 4.76499 6 O -0.567451 6.5675 1.84514 4.72231 7 O -0.566263 6.5663 1.84523 4.72103 8 O -0.572472 6.5725 1.84769 4.72478 9 O -0.722160 6.7222 1.93652 4.78564 10 O -0.712648 6.7126 1.93662 4.77603 11 H 0.306052 0.6939 0.69395 12 H 0.288451 0.7115 0.71155 13 H 0.281002 0.7190 0.71900 14 H 0.296402 0.7036 0.70360 15 H 0.279786 0.7202 0.72021 16 H 0.299686 0.7003 0.70031 17 O -0.109556 6.1096 1.92510 4.18446 18 H 0.279538 0.7205 0.72046 19 H 0.307862 0.6921 0.69214 20 N 0.550056 4.4499 1.43429 3.01565 21 C 0.124708 3.8753 1.18668 2.68862 22 H 0.117377 0.8826 0.88262 23 C -0.225725 4.2257 1.18409 3.04164 24 H 0.141025 0.8590 0.85898 25 H 0.124954 0.8750 0.87505 26 C 0.123343 3.8767 1.19010 2.68656 27 H 0.113550 0.8865 0.88645 28 C -0.217281 4.2173 1.18223 3.03505 29 H 0.144756 0.8552 0.85524 30 H 0.109358 0.8906 0.89064 31 C 0.122123 3.8779 1.19091 2.68697 32 H 0.109947 0.8901 0.89005 33 C -0.222089 4.2221 1.18346 3.03863 34 H 0.141558 0.8584 0.85844 35 H 0.117805 0.8822 0.88220 36 C 0.126174 3.8738 1.18665 2.68718 37 H 0.114931 0.8851 0.88507 38 C -0.218193 4.2182 1.18283 3.03536 39 H 0.113499 0.8865 0.88650 40 H 0.142017 0.8580 0.85798 41 C 0.120323 3.8797 1.19266 2.68702 42 H 0.109471 0.8905 0.89053 43 C -0.214982 4.2150 1.18239 3.03259 44 H 0.103781 0.8962 0.89622 45 H 0.144082 0.8559 0.85592 46 C 0.126413 3.8736 1.18832 2.68527 47 H 0.115588 0.8844 0.88441 48 C -0.229053 4.2291 1.18499 3.04406 49 H 0.127885 0.8721 0.87211 50 H 0.138622 0.8614 0.86138 DIPOLE X Y Z TOTAL POINT-CHG. -1.032 10.672 3.850 11.392 HYBRID 0.150 -0.425 0.620 0.766 SUM -0.882 10.247 4.470 11.214 ATOMIC ORBITAL ELECTRON POPULATIONS Atom s px py pz 1 Eu 2 O 1.84648 1.49894 1.62312 1.60158 3 O 1.84710 1.30363 1.50818 1.90999 4 O 1.84512 1.37326 1.43444 1.90499 5 O 1.82244 1.95414 1.36508 1.44576 6 O 1.84514 1.39092 1.87754 1.45385 7 O 1.84523 1.66680 1.48962 1.56461 8 O 1.84769 1.35205 1.60475 1.76799 9 O 1.93652 1.78876 1.83706 1.15982 10 O 1.93662 1.73752 1.37326 1.66525 11 H 0.69395 12 H 0.71155 13 H 0.71900 14 H 0.70360 15 H 0.72021 16 H 0.70031 17 O 1.92510 1.41966 0.98770 1.77709 18 H 0.72046 19 H 0.69214 20 N 1.43429 1.01086 1.01815 0.98664 21 C 1.18668 0.84194 0.84776 0.99891 22 H 0.88262 23 C 1.18409 1.00597 1.09234 0.94333 24 H 0.85898 25 H 0.87505 26 C 1.19010 0.90750 0.83904 0.94002 27 H 0.88645 28 C 1.18223 1.01556 0.99504 1.02445 29 H 0.85524 30 H 0.89064 31 C 1.19091 0.80867 0.95051 0.92779 32 H 0.89005 33 C 1.18346 1.07893 0.99164 0.96806 34 H 0.85844 35 H 0.88220 36 C 1.18665 0.74680 0.97902 0.96136 37 H 0.88507 38 C 1.18283 1.09928 0.93475 1.00132 39 H 0.88650 40 H 0.85798 41 C 1.19266 0.70612 1.00958 0.97132 42 H 0.89053 43 C 1.18239 1.09210 0.98846 0.95203 44 H 0.89622 45 H 0.85592 46 C 1.18832 0.76452 0.93251 0.98824 47 H 0.88441 48 C 1.18499 1.06113 1.01443 0.96850 49 H 0.87211 50 H 0.86138 TOTAL JOB TIME: 22.64 SECONDS == MOPAC DONE ==
CCDC: FOCQOD
Aqua-nitrato-bis(cis,cis-1,3,5-trihydroxycyclohexane)-europium(iii)
