SUMMARY OF PM7 CALCULATION, Site No: 15967 MOPAC2012 (Version: 15.229L) Fri Sep 11 10:16:31 2015 No. of days left = 340 Empirical Formula: C14 H8 O4 = 26 atoms pm7 prtchar lig File created by VEGA 3.0.5 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -76.21769 KCAL/MOL = -318.89480 KJ/MOL TOTAL ENERGY = -3007.18135 EV ELECTRONIC ENERGY = -17874.55626 EV CORE-CORE REPULSION = 14867.37491 EV GRADIENT NORM = 0.54235 DIPOLE = 3.90443 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 44 IONIZATION POTENTIAL = 10.289618 EV HOMO LUMO ENERGIES (EV) = -10.290 -1.989 MOLECULAR WEIGHT = 240.215 COSMO AREA = 247.13 SQUARE ANGSTROMS COSMO VOLUME = 277.10 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 26 H 20 11.28639 H 18 H 17 5.96804 H 25 H 24 1.76180 SCF CALCULATIONS = 51 WALL-CLOCK TIME = 0.969 SECONDS COMPUTATION TIME = 9.224 SECONDS FINAL GEOMETRY OBTAINED CHARGE pm7 prtchar lig File created by VEGA 3.0.5 C -29.91738286 +1 -37.70115485 +1 -25.61445374 +1 -0.1000 C -29.86843369 +1 -36.40774992 +1 -26.12547796 +1 -0.1112 C -29.50007488 +1 -36.24281158 +1 -27.56638795 +1 0.4678 O -29.25396961 +1 -37.19007998 +1 -28.27174363 +1 -0.3925 C -29.46716437 +1 -34.85968158 +1 -28.03208366 +1 -0.2096 C -29.16709546 +1 -34.28619955 +1 -29.30624293 +1 -0.0780 C -29.76068650 +1 -33.80552796 +1 -27.18863533 +1 0.0122 O -29.66709760 +1 -32.61111108 +1 -27.83366061 +1 -0.0645 C -30.13463515 +1 -33.91205586 +1 -25.77442549 +1 0.4395 O -30.39496410 +1 -32.96170688 +1 -25.08093299 +1 -0.3685 C -30.16263127 +1 -35.31788212 +1 -25.28959654 +1 -0.1253 C -30.49888086 +1 -35.53592036 +1 -23.95591726 +1 -0.0894 C -30.54876778 +1 -36.83699904 +1 -23.44970325 +1 -0.1381 C -30.25962297 +1 -37.91646503 +1 -24.27672350 +1 -0.1254 C -29.29896538 +1 -32.92614837 +1 -29.14189437 +1 -0.0759 H -29.68719170 +1 -38.54967808 +1 -26.26690160 +1 0.1794 H -28.89637179 +1 -34.82616637 +1 -30.19804460 +1 0.1978 H -30.72457266 +1 -34.68426250 +1 -23.30706818 +1 0.1765 H -30.81582277 +1 -37.00118721 +1 -22.40613222 +1 0.1575 H -30.29910320 +1 -38.93310163 +1 -23.88602839 +1 0.1572 C -29.13290251 +1 -31.77629726 +1 -30.03913145 +1 0.4870 C -29.36175966 +1 -30.42677970 +1 -29.44200120 +1 -0.5403 O -28.82889688 +1 -31.94576462 +1 -31.19434916 +1 -0.4101 H -28.74679870 +1 -30.26316545 +1 -28.54437621 +1 0.1832 H -30.41228193 +1 -30.29383837 +1 -29.14031789 +1 0.1848 H -29.12281580 +1 -29.62361592 +1 -30.15758017 +1 0.1858