SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:11:25 2013 No. of days left = 361 Empirical Formula: C21 H27 N3 O6 Pm = 58 atoms RM1 SPARKLE PRECISE XYZ T=10D BFGS GNORM=0.25 + GEO-OK SCFCRT=1.D-10 CHARGE=+3 NUMERO DE COORDENAÇÃO = 9 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 343.48407 KCAL/MOL = 1437.13734 KJ/MOL TOTAL ENERGY = -5559.94502 EV ELECTRONIC ENERGY = -49418.18542 EV CORE-CORE REPULSION = 43858.24040 EV GRADIENT NORM = 0.21733 DIPOLE = 0.01196 DEBYE POINT GROUP: D3 NO. OF FILLED LEVELS = 81 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 18.241526 EV HOMO LUMO ENERGIES (EV) = -18.242 -8.827 MOLECULAR WEIGHT = 562.461 COSMO AREA = 400.81 SQUARE ANGSTROMS COSMO VOLUME = 516.39 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 33 H 36 11.29875 H 39 H 32 10.35206 H 54 H 58 6.93485 SCF CALCULATIONS = 171 WALL-CLOCK TIME = 43.625 SECONDS COMPUTATION TIME = 44.157 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE XYZ T=10D BFGS GNORM=0.25 + GEO-OK SCFCRT=1.D-10 CHARGE=+3 NUMERO DE COORDENAÇÃO = 9 Pm -0.00093050 +1 -0.00697440 +1 -0.00211049 +1 3.0000 N -2.24974749 +1 -1.19923870 +1 0.01231791 +1 -0.5905 N 0.08482942 +1 2.53686793 +1 0.00380757 +1 -0.5900 N 2.16590061 +1 -1.34243088 +1 -0.01208809 +1 -0.5904 O 1.19792127 +1 1.14375847 +1 1.81020497 +1 -0.5620 O 1.61249495 +1 0.34757988 +1 -1.82335403 +1 -0.5622 O -1.12141142 +1 1.22969043 +1 -1.80817390 +1 -0.5622 O -1.58993124 +1 0.46149773 +1 1.81444775 +1 -0.5621 O -0.52238953 +1 -1.59520815 +1 -1.80534301 +1 -0.5625 O 0.41419154 +1 -1.62300492 +1 1.80382080 +1 -0.5624 C -3.23279771 +1 -1.00012244 +1 0.97721850 +1 0.0839 C -4.47223261 +1 -1.62668937 +1 1.01851042 +1 -0.1451 C -4.80038978 +1 -2.54523020 +1 0.02534463 +1 0.0731 C -3.86443084 +1 -2.79756079 +1 -0.97381362 +1 -0.1451 C -2.64722142 +1 -2.12815533 +1 -0.94485906 +1 0.0837 C -2.92015096 +1 -0.00938911 +1 2.07646478 +1 0.0667 C -1.66105343 +1 -2.43439131 +1 -2.05003808 +1 0.0666 C 1.45089824 +1 2.53295316 +1 2.06762182 +1 0.0665 C 0.74511105 +1 3.29369848 +1 0.96724128 +1 0.0836 C 0.81494493 +1 4.68084219 +1 1.00620493 +1 -0.1450 C 0.18098463 +1 5.41925559 +1 0.01083410 +1 0.0730 C -0.50042973 +1 4.72952840 +1 -0.98808615 +1 -0.1450 C -0.52314868 +1 3.34064983 +1 -0.95597574 +1 0.0837 C -1.27743487 +1 2.63415272 +1 -2.06033969 +1 0.0665 C 2.91049014 +1 -0.20798832 +1 -2.08194477 +1 0.0666 C 3.16019027 +1 -1.21006855 +1 -0.97688576 +1 0.0840 C 4.35808241 +1 -1.91313129 +1 -1.01364741 +1 -0.1451 C 4.62622475 +1 -2.84704663 +1 -0.01675124 +1 0.0731 C 3.67472000 +1 -3.03658601 +1 0.98162432 +1 -0.1450 C 2.50238146 +1 -2.29160275 +1 0.94860872 +1 0.0836 C 1.49683414 +1 -2.53207930 +1 2.05265457 +1 0.0666 H -5.18938083 +1 -1.40359621 +1 1.82182551 +1 0.1795 H -5.77494472 +1 -3.05859131 +1 0.02982652 +1 0.1771 H -4.09143202 +1 -3.51880375 +1 -1.77235157 +1 0.1795 H 1.36282400 +1 5.19463205 +1 1.80945761 +1 0.1795 H 0.21751471 +1 6.52013249 +1 0.01357191 +1 0.1771 H -1.01260660 +1 5.28254244 +1 -1.78883309 +1 0.1795 H 5.08919992 +1 -1.73823691 +1 -1.81626936 +1 0.1795 H 5.56649559 +1 -3.42071398 +1 -0.01789339 +1 0.1770 H 3.85439784 +1 -3.76829209 +1 1.78261916 +1 0.1795 H 1.69935346 +1 0.64817290 +1 2.47271267 +1 0.2857 H -1.65821102 +1 0.77310225 +1 -2.47109416 +1 0.2858 H -1.40751898 +1 1.14504061 +1 2.47420773 +1 0.2857 H 0.13691154 +1 -1.82981867 +1 -2.47343985 +1 0.2858 H -0.26060036 +1 -1.81403606 +1 2.47027572 +1 0.2858 H 1.47279933 +1 1.03456885 +1 -2.49003834 +1 0.2857 H -3.65111239 +1 0.83543900 +1 2.07151915 +1 0.1335 H -2.97318993 +1 -0.49140232 +1 3.08229553 +1 0.1282 H -1.37164314 +1 -3.51334919 +1 -2.03832137 +1 0.1337 H -2.09857256 +1 -2.21676145 +1 -3.05409652 +1 0.1282 H 2.54727887 +1 2.74724504 +1 2.06031904 +1 0.1337 H 1.06062990 +1 2.82161658 +1 3.07324214 +1 0.1280 H -2.35638991 +1 2.92358839 +1 -2.05414365 +1 0.1337 H -0.86609367 +1 2.89884225 +1 -3.06416545 +1 0.1280 H 3.69312446 +1 0.58915613 +1 -2.08194207 +1 0.1335 H 2.93315035 +1 -0.69862980 +1 -3.08480417 +1 0.1283 H 1.13947404 +1 -3.59047785 +1 2.04248932 +1 0.1337 H 1.94521785 +1 -2.34041771 +1 3.05718088 +1 0.1281