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SUMMARY OF PM7 CALCULATION, Site No: 6541
MOPAC2016 (Version: 16.093M)
Wed Aug 17 14:28:26 2016
No. of days remaining = 229
Empirical Formula: C10 H10 = 20 atoms
PM7 BFGS PRECISE
dvb_gopt.out
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 51.24427 KCAL/MOL = 214.40602 KJ/MOL
TOTAL ENERGY = -1361.97388 EV
ELECTRONIC ENERGY = -6928.71660 EV
CORE-CORE REPULSION = 5566.74272 EV
GRADIENT NORM = 0.21545
DIPOLE = 0.00071 DEBYE POINT GROUP: C2h
NO. OF FILLED LEVELS = 25
IONIZATION POTENTIAL = 8.879936 EV
HOMO LUMO ENERGIES (EV) = -8.880 -0.558
MOLECULAR WEIGHT = 130.1890
COSMO AREA = 183.99 SQUARE ANGSTROMS
COSMO VOLUME = 181.68 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 18 H 13 9.68471
H 20 H 7 4.70634
H 15 H 17 0.03755
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 0.238 SECONDS
COMPUTATION TIME = 0.370 SECONDS
FINAL GEOMETRY OBTAINED
PM7 BFGS PRECISE
dvb_gopt.out
C 0.28037282 +1 1.38002578 +1 0.00704042 +1
C -1.04213833 +1 0.92264988 +1 0.00719292 +1
C -1.31903943 +1 -0.43962722 +1 0.00710501 +1
C -0.28038699 +1 -1.38001081 +1 0.00694814 +1
C 1.04213753 +1 -0.92265055 +1 0.00704085 +1
H -1.86471072 +1 1.63635698 +1 0.00769612 +1
H -2.35485368 +1 -0.77604451 +1 0.00709252 +1
H 1.86472250 +1 -1.63638738 +1 0.00754863 +1
C -0.61480257 +1 -2.80330649 +1 0.00762941 +1
C 0.27398369 +1 -3.80089082 +1 -0.00536525 +1
H 1.34379243 +1 -3.66465697 +1 -0.01785335 +1
H -1.68742810 +1 -3.02314193 +1 0.01944890 +1
H -0.01044585 +1 -4.84234816 +1 -0.00430105 +1
C 0.61482376 +1 2.80330458 +1 0.00760383 +1
H 1.68725499 +1 3.02306080 +1 0.01952523 +1
C -0.27398275 +1 3.80089528 +1 -0.00535591 +1
H -1.34379152 +1 3.66466404 +1 -0.01793410 +1
H 0.01044312 +1 4.84234062 +1 -0.00431074 +1
C 1.31905932 +1 0.43960936 +1 0.00694846 +1
H 2.35484888 +1 0.77604842 +1 0.00695569 +1
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