SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:50:05 2021
No. of days remaining = 364
Empirical Formula: C24 O8 Cl16 = 48 atoms
MERS=(1,2,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrachloro-p-benzoquinone (TCBENQ07)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -394.81301 KCAL/MOL = -1651.89765 KJ/MOL
H.o.F. per unit cell = -49.35163 KCAL, for 8 unit cells, unit cell = C3 O1 Cl2
TOTAL ENERGY = -9579.58870 EV
ELECTRONIC ENERGY = -31451070.97563 EV
CORE-CORE REPULSION = 31441491.38693 EV
VOLUME OF UNIT CELL = 322.752 CUBIC ANGSTROMS
DENSITY = 2.530 GRAMS/CC
A = 8.112 ANGSTROMS
B = 5.052 ANGSTROMS
C = 8.148 ANGSTROMS
ALPHA = 90.540 DEGREES
BETA = 104.814 DEGREES
GAMMA = 90.487 DEGREES
VOLUME OF CLUSTER = 645.50376 ANGSTROMS**3 = 388.731 CM**3/MOLE
GRADIENT NORM = 16.70781 = 2.41156 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.015397 EV
HOMO LUMO ENERGIES (EV) = -10.015 -2.693
MOLECULAR WEIGHT = 983.5072
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.02 GPa
Tv( 50) Pressure: 0.44 GPa
Tv( 51) Pressure: -0.22 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 14 MINUTES AND 38.005 SECONDS
COMPUTATION TIME = 14 MINUTES AND 22.445 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrachloro-p-benzoquinone (TCBENQ07)
C 0.00288792 +1 -0.16647287 +1 -0.15560036 +1
C 1.48553309 +1 -0.14270852 +1 -0.13010995 +1
C -0.71543048 +1 0.93819496 +1 -0.38691031 +1
O 2.13641023 +1 -1.15801753 +1 -0.19935319 +1
Cl -0.66954531 +1 -1.68337938 +1 0.09951788 +1
Cl -2.37622702 +1 0.93824327 +1 -0.63339490 +1
C 1.41012517 +1 2.30142165 +1 -0.36293961 +1
C -0.07307320 +1 2.27846125 +1 -0.39426052 +1
C 2.12593776 +1 1.19645978 +1 -0.12533833 +1
O -0.72284877 +1 3.29364865 +1 -0.32115716 +1
Cl 2.09509534 +1 3.81376703 +1 -0.60430943 +1
Cl 3.78000452 +1 1.19659622 +1 0.16123551 +1
C -0.27380235 +1 5.44955100 +1 -2.47465908 +1
C -1.17746036 +1 4.58409825 +1 -3.27753692 +1
C -0.54363522 +1 5.77699042 +1 -1.20574440 +1
O -0.89040822 +1 4.22287187 +1 -4.39111703 +1
Cl 1.12944731 +1 5.92487156 +1 -3.26308859 +1
Cl 0.53393545 +1 6.58015359 +1 -0.19985181 +1
C -2.69212585 +1 4.47761883 +1 -1.32187341 +1
C -1.83516163 +1 5.42332710 +1 -0.56935496 +1
C -2.41329308 +1 4.12671909 +1 -2.58260263 +1
O -2.18963331 +1 5.90710777 +1 0.48189179 +1
Cl -4.00068084 +1 3.88389290 +1 -0.43821541 +1
Cl -3.39452598 +1 3.12079771 +1 -3.48826447 +1
C 2.42179676 +1 -3.40515124 +1 -3.29063911 +1
C 3.90099829 +1 -3.49416562 +1 -3.40369465 +1
C 1.80305541 +1 -2.24010295 +1 -3.06708809 +1
O 4.46945195 +1 -4.53401157 +1 -3.63783492 +1
Cl 1.61120021 +1 -4.86641041 +1 -3.44243496 +1
Cl 0.13326193 +1 -2.11464505 +1 -2.91662199 +1
C 4.01640812 +1 -1.05242234 +1 -2.99705483 +1
C 2.53373345 +1 -0.95672595 +1 -2.91763234 +1
C 4.63486797 +1 -2.21712328 +1 -3.22523807 +1
O 1.95926233 +1 0.08889846 +1 -2.72716382 +1
Cl 4.83450873 +1 0.40116761 +1 -2.80950730 +1
Cl 6.30718713 +1 -2.35594406 +1 -3.35242197 +1
C 1.91548513 +1 1.73693597 +1 -5.84682117 +1
C 1.03445320 +1 0.81120741 +1 -6.59699016 +1
C 1.65122276 +1 2.08760242 +1 -4.58266521 +1
O 1.35759896 +1 0.35300049 +1 -7.66885662 +1
Cl 3.24846792 +1 2.28575663 +1 -6.72062989 +1
Cl 2.68968068 +1 3.02067347 +1 -3.66111679 +1
C -0.49514468 +1 0.77464310 +1 -4.66497909 +1
C 0.38968034 +1 1.69144779 +1 -3.89913251 +1
C -0.23430878 +1 0.42985290 +1 -5.93130825 +1
O 0.06627566 +1 2.14711522 +1 -2.82989597 +1
Cl -1.86174536 +1 0.25342564 +1 -3.84208402 +1
Cl -1.28979748 +1 -0.44888042 +1 -6.89607760 +1
Tv 2.20805149 +1 -4.06982214 +1 6.66040162 +1
Tv 5.15673033 +1 -6.48785377 +1 -5.77843889 +1
Tv -7.02914488 +1 -3.42113689 +1 -2.29736966 +1