SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:34:33 2013 No. of days left = 111 Empirical Formula: C27 H27 N4 O3 Ho = 62 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 COORDINATION NUMBER = 7 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 214.34224 KCAL/MOL = 896.80795 KJ/MOL TOTAL ENERGY = -5344.20913 EV ELECTRONIC ENERGY = -52523.57378 EV CORE-CORE REPULSION = 47179.36465 EV GRADIENT NORM = 0.20660 DIPOLE = 11.70270 DEBYE POINT GROUP: C3 NO. OF FILLED LEVELS = 88 IONIZATION POTENTIAL = 8.349206 EV HOMO LUMO ENERGIES (EV) = -8.349 -0.349 MOLECULAR WEIGHT = 620.466 COSMO AREA = 435.12 SQUARE ANGSTROMS COSMO VOLUME = 560.05 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 48 H 38 11.68141 H 52 H 46 11.20426 H 51 H 44 9.31261 SCF CALCULATIONS = 202 COMPUTATION TIME = 26.513 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 COORDINATION NUMBER = 7 Ho -0.05647608 +1 0.06692112 +1 0.07493135 +1 3.0000 O 2.19648200 +1 0.18043463 +1 0.02823723 +1 -1.0316 O -0.34844186 +1 0.23672502 +1 -2.15569673 +1 -1.0315 O -0.18484446 +1 -2.18372729 +1 0.15741684 +1 -1.0313 N 0.73145395 +1 2.41441316 +1 0.11302475 +1 -0.7920 N -1.42161039 +1 1.52814237 +1 1.70046383 +1 -0.5591 N -2.45968269 +1 0.13802885 +1 -0.51902114 +1 -0.7916 N 0.06218609 +1 -0.75954393 +1 2.40643301 +1 -0.7922 C 3.24429475 +1 0.85400208 +1 -0.22670395 +1 0.6808 C 4.50793129 +1 0.20120394 +1 -0.38665942 +1 -0.3311 C 5.61233683 +1 0.94912468 +1 -0.68134973 +1 -0.0229 C 5.52215910 +1 2.35971479 +1 -0.82574734 +1 -0.2918 C 4.31724763 +1 2.99453034 +1 -0.66154571 +1 -0.0298 C 3.14051405 +1 2.27010489 +1 -0.34832065 +1 -0.3819 C 1.91569403 +1 2.96577166 +1 -0.12334174 +1 0.3046 C -0.30712422 +1 3.41505338 +1 0.49390828 +1 -0.0982 C -0.86130268 +1 2.93720722 +1 1.85332228 +1 -0.1329 C -1.10064802 +1 0.07154635 +1 -3.16726356 +1 0.6807 C -0.54896402 +1 0.04741222 +1 -4.48773302 +1 -0.3311 C -1.37918545 +1 -0.15382534 +1 -5.55367642 +1 -0.0229 C -2.77633886 +1 -0.33351882 +1 -5.36789334 +1 -0.2918 C -3.31485552 +1 -0.29844096 +1 -4.10668358 +1 -0.0297 C -2.50248025 +1 -0.08648533 +1 -2.96525998 +1 -0.3819 C -3.10093982 +1 0.00664398 +1 -1.67380093 +1 0.3044 C 0.04075790 +1 -3.26167937 +1 0.79244738 +1 0.6808 C 0.03035479 +1 -4.52164116 +1 0.11340748 +1 -0.3309 C 0.29780060 +1 -5.66098003 +1 0.81788677 +1 -0.0229 C 0.57975368 +1 -5.61021169 +1 2.20962131 +1 -0.2918 C 0.57866374 +1 -4.40813524 +1 2.87054246 +1 -0.0297 C 0.30147645 +1 -3.19547258 +1 2.19195156 +1 -0.3822 C 0.24723415 +1 -1.96980752 +1 2.91948442 +1 0.3044 C -2.87210998 +1 1.70934021 +1 1.26890712 +1 -0.1328 C -3.37866031 +1 0.40034195 +1 0.62621023 +1 -0.0982 C -1.48393973 +1 0.95729196 +1 3.11231353 +1 -0.1328 C -0.13499869 +1 0.28728547 +1 3.45062656 +1 -0.0981 H 4.53425479 +1 -0.87861884 +1 -0.27306445 +1 0.1826 H 6.58588988 +1 0.47511909 +1 -0.81432683 +1 0.1439 H 6.41881373 +1 2.91957575 +1 -1.06864784 +1 0.1555 H 4.25208003 +1 4.07709062 +1 -0.77435135 +1 0.1330 H 2.01182059 +1 4.07197434 +1 -0.13047540 +1 0.1188 H -1.09103038 +1 3.43346650 +1 -0.29462589 +1 0.1569 H 0.06935291 +1 4.45259055 +1 0.58306885 +1 0.1339 H -0.02832961 +1 2.91334378 +1 2.59088094 +1 0.1588 H -1.61454439 +1 3.64548729 +1 2.24315007 +1 0.1297 H 0.52393626 +1 0.18367571 +1 -4.58732911 +1 0.1825 H -0.98292437 +1 -0.18293191 +1 -6.56969801 +1 0.1438 H -3.40314590 +1 -0.49955920 +1 -6.23738618 +1 0.1555 H -4.38739239 +1 -0.43795892 +1 -3.96832959 +1 0.1329 H -4.21117804 +1 -0.01186751 +1 -1.68354234 +1 0.1188 H -0.18474967 +1 -4.51762751 +1 -0.95118968 +1 0.1826 H 0.30234308 +1 -6.63311752 +1 0.32277830 +1 0.1439 H 0.79597556 +1 -6.53463981 +1 2.73414327 +1 0.1555 H 0.79669577 +1 -4.37342874 +1 3.93838414 +1 0.1329 H 0.34935328 +1 -2.08748600 +1 4.01892817 +1 0.1188 H -2.92154418 +1 2.52273438 +1 0.51100641 +1 0.1588 H -3.52216788 +1 2.01392678 +1 2.10891185 +1 0.1297 H -3.32639868 +1 -0.45920888 +1 1.32969925 +1 0.1569 H -4.44367326 +1 0.50619424 +1 0.34225308 +1 0.1339 H -2.28590524 +1 0.18678399 +1 3.15209874 +1 0.1587 H -1.74143252 +1 1.72691370 +1 3.86220572 +1 0.1297 H 0.71305047 +1 1.00483235 +1 3.40134403 +1 0.1569 H -0.15514259 +1 -0.10015097 +1 4.48772995 +1 0.1340