SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:43:32 2021
No. of days remaining = 364
Empirical Formula: C32 H32 O4 = 68 atoms
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Acetophenone (ACETPH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -159.66051 KCAL/MOL = -668.01957 KJ/MOL
H.o.F. per unit cell = -39.91513 KCAL, for 4 unit cells, unit cell = C8 H8 O1
TOTAL ENERGY = -5543.94422 EV
ELECTRONIC ENERGY = -16813311.70913 EV
CORE-CORE REPULSION = 16807767.76491 EV
VOLUME OF UNIT CELL = 613.544 CUBIC ANGSTROMS
DENSITY = 1.301 GRAMS/CC
A = 8.524 ANGSTROMS
B = 8.448 ANGSTROMS
C = 10.039 ANGSTROMS
ALPHA = 90.431 DEGREES
BETA = 58.074 DEGREES
GAMMA = 89.521 DEGREES
GRADIENT NORM = 9.11028 = 1.10478 PER ATOM
NO. OF FILLED LEVELS = 92
IONIZATION POTENTIAL = 10.382494 EV
HOMO LUMO ENERGIES (EV) = -10.382 -1.191
MOLECULAR WEIGHT = 480.6024
Pressure required to constrain translation vectors
Tv( 69) Pressure: 0.14 GPa
Tv( 70) Pressure: 0.75 GPa
Tv( 71) Pressure: 0.24 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 2 MINUTES AND 6.298 SECONDS
COMPUTATION TIME = 2 MINUTES AND 5.184 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Acetophenone (ACETPH)
O 0.02212461 +1 -0.08381754 +1 0.10638376 +1
C 2.75239240 +1 -4.14436048 +1 2.92939729 +1
C 1.57594117 +1 -4.01557001 +1 3.66219735 +1
C 0.71616022 +1 -2.94641442 +1 3.41886641 +1
C 1.03434693 +1 -2.00893110 +1 2.43701816 +1
C 2.21045488 +1 -2.13590425 +1 1.70163485 +1
C 4.33873623 +1 -3.38386983 +1 1.19324990 +1
C 4.68567052 +1 -2.43043965 +1 0.09752306 +1
H 3.42555849 +1 -4.98844284 +1 3.12482459 +1
H 1.33256276 +1 -4.75607364 +1 4.42400573 +1
H -0.20853505 +1 -2.84812997 +1 3.99637104 +1
H 0.35965960 +1 -1.17634660 +1 2.23270292 +1
H 2.44195216 +1 -1.39729264 +1 0.93033110 +1
H 4.80008169 +1 -1.40197059 +1 0.47620877 +1
H 5.63159615 +1 -2.69992471 +1 -0.39610799 +1
H 3.90438965 +1 -2.40556818 +1 -0.68387751 +1
O 5.07975450 +1 -4.30882800 +1 1.46154661 +1
C 3.07564849 +1 -3.20370371 +1 1.94690494 +1
C 1.98389561 +1 1.06070899 +1 -0.46633498 +1
C 2.30211187 +1 0.11498456 +1 -1.44563259 +1
C 3.46763306 +1 0.24787218 +1 -2.19540614 +1
C 4.32625308 +1 1.32097481 +1 -1.96644789 +1
C 4.01089763 +1 2.26650192 +1 -0.99185471 +1
C 2.84126959 +1 2.14025400 +1 -0.24625723 +1
C 0.73966087 +1 0.87417528 +1 0.31676600 +1
C 0.38255485 +1 1.86823616 +1 1.37242151 +1
H 1.63423482 +1 -0.73592131 +1 -1.62622518 +1
H 3.70390810 +1 -0.49303086 +1 -2.95903673 +1
H 5.24701298 +1 1.41719880 +1 -2.55027761 +1
H 4.68262298 +1 3.10441241 +1 -0.80153393 +1
H 2.60870612 +1 2.89004281 +1 0.51345862 +1
H 0.27098517 +1 2.88176417 +1 0.95645136 +1
H -0.56473453 +1 1.61414170 +1 1.87097845 +1
H 1.16048910 +1 1.92347223 +1 2.15706622 +1
C -5.30034848 +1 -0.06143956 +1 3.17795721 +1
C -4.98724697 +1 0.87242580 +1 2.18593470 +1
C -3.81202377 +1 0.74746872 +1 1.45078353 +1
C -2.94498488 +1 -0.31464086 +1 1.69801111 +1
C -3.25903301 +1 -1.25321056 +1 2.67987957 +1
C -4.43275712 +1 -1.12790078 +1 3.42000385 +1
C -6.55449335 +1 0.12978896 +1 3.94364815 +1
C -6.90402510 +1 -0.82208397 +1 5.03959294 +1
H -5.66940611 +1 1.70744194 +1 1.98549976 +1
H -3.57411447 +1 1.48578188 +1 0.68508808 +1
H -2.01743508 +1 -0.40544264 +1 1.12356111 +1
H -2.58343761 +1 -2.08687151 +1 2.87730821 +1
H -4.66094794 +1 -1.86875919 +1 4.18987962 +1
H -7.01735681 +1 -1.85135723 +1 4.66377243 +1
H -7.85108010 +1 -0.55087707 +1 5.52946421 +1
H -6.12828095 +1 -0.84728196 +1 5.82626054 +1
O -7.28708888 +1 1.06467596 +1 3.68552973 +1
C 0.16016768 +1 4.26853107 +1 -1.72257121 +1
C -0.16166101 +1 5.21107811 +1 -0.74121532 +1
C -1.32671120 +1 5.07279317 +1 0.00764334 +1
C -2.17959584 +1 3.99539336 +1 -0.22044229 +1
C -1.86472041 +1 3.05809343 +1 -1.20229043 +1
C -0.69742317 +1 3.19125234 +1 -1.95094075 +1
C 1.41082460 +1 4.46017018 +1 -2.49369230 +1
C 1.77534363 +1 3.47857295 +1 -3.55784107 +1
H 0.50369435 +1 6.06346982 +1 -0.55971192 +1
H -1.56693761 +1 5.81048878 +1 0.77215586 +1
H -3.09619805 +1 3.88885204 +1 0.36819058 +1
H -2.53658988 +1 2.22105023 +1 -1.39406026 +1
H -0.46780227 +1 2.44874627 +1 -2.71867938 +1
H 1.90013131 +1 2.46295965 +1 -3.15067241 +1
H 2.71643037 +1 3.74914536 +1 -4.05905479 +1
H 0.99771052 +1 3.41771383 +1 -4.34152499 +1
O 2.12736371 +1 5.41463052 +1 -2.26384386 +1
Tv 4.50954272 +1 0.10388911 +1 -7.23289754 +1
Tv -0.12964529 +1 8.44728019 +1 -0.04280186 +1
Tv 10.03911083 +1 0.07850119 +1 0.00333126 +1