SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 15:40:13 2021
No. of days remaining = 364
Empirical Formula: C24 H36 N12 Zn2 Cl8 V2 = 84 atoms
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -405.20643 KCAL/MOL = -1695.38371 KJ/MOL
H.o.F. per unit cell = -202.60322 KCAL, for 2 unit cells, unit cell = C12 H18 N6 Zn1 Cl4 V1
TOTAL ENERGY = -8127.21767 EV
ELECTRONIC ENERGY = -28582293.25762 EV
CORE-CORE REPULSION = 28574166.03995 EV
VOLUME OF UNIT CELL = 1048.329 CUBIC ANGSTROMS
DENSITY = 1.598 GRAMS/CC
A = 10.955 ANGSTROMS
B = 12.118 ANGSTROMS
C = 11.449 ANGSTROMS
ALPHA = 64.032 DEGREES
BETA = 122.285 DEGREES
GAMMA = 123.586 DEGREES
GRADIENT NORM = 4.78220 = 0.52178 PER ATOM
(SZ) = 0.000000
(S**2) = 2.103099
NO. OF ALPHA ELECTRONS = 131
NO. OF BETA ELECTRONS = 131
IONIZATION POTENTIAL = 6.897084 EV
ALPHA SOMO LUMO (EV) = -7.367 -1.259
BETA SOMO LUMO (EV) = -6.897 -1.148
MOLECULAR WEIGHT = 1008.8958
Pressure required to constrain translation vectors
Tv( 85) Pressure: -0.01 GPa
Tv( 86) Pressure: -0.01 GPa
Tv( 87) Pressure: -0.01 GPa
SCF CALCULATIONS = 89
WALL-CLOCK TIME = 30 MINUTES AND 7.707 SECONDS
COMPUTATION TIME = 29 MINUTES AND 28.575 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
hexakis(Acetonitrile)-vanadium(ii) tetrachloro-zinc (CUPYER)
Zn 0.05797832 +1 0.14900002 +1 -0.83775152 +1
Cl 2.27788478 +1 0.33475573 +1 -0.72475998 +1
Cl -1.00251060 +1 2.08844764 +1 -0.96908559 +1
Cl -0.51944927 +1 -1.05680808 +1 -2.64781508 +1
Cl -0.45610697 +1 -0.75496451 +1 1.13783731 +1
Zn -3.68035897 +1 6.51296393 +1 -4.43035405 +1
Cl -5.90291021 +1 6.38233161 +1 -4.46041882 +1
Cl -2.57642653 +1 4.57538928 +1 -4.40187648 +1
Cl -3.11242015 +1 7.75659100 +1 -2.64054627 +1
Cl -11.59461867 +1 7.48844798 +1 0.56100264 +1
V -5.16870312 +1 4.11174393 +1 -0.25791312 +1
N -5.80002640 +1 6.04686659 +1 -1.14812452 +1
N -3.25753896 +1 4.70940553 +1 -0.96402061 +1
N -7.28472542 +1 3.75268967 +1 -0.19573309 +1
N -4.48756103 +1 2.02146680 +1 -0.72752866 +1
N -5.52964371 +1 3.75150583 +1 -2.41611652 +1
N -5.04508420 +1 5.72678292 +1 1.27944476 +1
C -6.03660021 +1 7.14204766 +1 -1.45343202 +1
C -6.35631500 +1 8.49317096 +1 -1.80462253 +1
C -2.17776427 +1 4.97759749 +1 -1.30299484 +1
C -0.84621718 +1 5.28549395 +1 -1.72996539 +1
C -8.45312422 +1 3.58846053 +1 -0.25025701 +1
C -9.86240171 +1 3.49264164 +1 -0.47133679 +1
C -3.99033410 +1 0.99377202 +1 -0.50053874 +1
C -3.39505310 +1 -0.26547913 +1 -0.18954404 +1
C -5.57308331 +1 3.52858400 +1 -3.55580262 +1
C -5.64218343 +1 3.22313529 +1 -4.95371782 +1
C -4.69142183 +1 6.28351048 +1 2.23914278 +1
C -4.22716780 +1 6.92199137 +1 3.42519088 +1
V 1.50749093 +1 2.54854684 +1 -4.99945875 +1
N 2.01836597 +1 0.62727374 +1 -4.12788400 +1
N -0.45730091 +1 2.03599553 +1 -4.49156946 +1
N 3.36574848 +1 2.95592120 +1 -5.23788066 +1
N 0.83901125 +1 4.61181664 +1 -4.68319250 +1
N 1.76392764 +1 2.90810918 +1 -2.85531210 +1
N 1.36439506 +1 1.05321267 +1 -6.60113358 +1
C 2.30896297 +1 -0.45544271 +1 -3.82215473 +1
C 2.68870992 +1 -1.79219794 +1 -3.48354801 +1
C -1.49584186 +1 1.74026544 +1 -4.05171697 +1
C -2.79825516 +1 1.41899002 +1 -3.55872355 +1
C 4.54182433 +1 3.32879781 +1 -5.55542503 +1
C 5.84881985 +1 3.17283023 +1 -4.90918431 +1
C 0.36220940 +1 5.66484982 +1 -4.82574249 +1
C -0.19996942 +1 6.95809963 +1 -5.03311879 +1
C 1.85216534 +1 3.16838177 +1 -1.72530455 +1
C 1.96644070 +1 3.52464162 +1 -0.34124307 +1
C 1.04723647 +1 0.43396608 +1 -7.53674493 +1
C 0.60576087 +1 -0.26373620 +1 -8.69558832 +1
H -5.51904427 +1 9.18010892 +1 -1.54645757 +1
H -6.55465648 +1 8.60612419 +1 -2.89186140 +1
H -7.24379040 +1 8.86669179 +1 -1.25727114 +1
H -0.12900206 +1 5.26493436 +1 -0.88947241 +1
H -0.50324071 +1 4.52953967 +1 -2.47435637 +1
H -0.78570863 +1 6.27797221 +1 -2.21585754 +1
H -10.32716466 +1 2.61331974 +1 0.02260815 +1
H -10.10681274 +1 3.38787937 +1 -1.55497584 +1
H -10.41182357 +1 4.38627233 +1 -0.09380218 +1
H -2.47652814 +1 -0.46298639 +1 -0.79002494 +1
H -4.09672091 +1 -1.11196111 +1 -0.33783604 +1
H -3.06655609 +1 -0.30919756 +1 0.87496043 +1
H -4.72010798 +1 3.51647301 +1 -5.49553075 +1
H -5.83337638 +1 2.14716611 +1 -5.13573453 +1
H -6.47443268 +1 3.77534093 +1 -5.45109398 +1
H -3.22425371 +1 6.53420515 +1 3.72373113 +1
H -4.89799538 +1 6.74819589 +1 4.29414960 +1
H -4.12869597 +1 8.02737492 +1 3.31162948 +1
H 3.59984513 +1 -2.11192949 +1 -4.02815180 +1
H 1.88911070 +1 -2.51687131 +1 -3.76529859 +1
H 2.87620949 +1 -1.91701040 +1 -2.39562727 +1
H -2.80847948 +1 0.45551761 +1 -3.00938783 +1
H -3.55363602 +1 1.36748249 +1 -4.36369072 +1
H -3.14162595 +1 2.20997832 +1 -2.84496578 +1
H 5.79074006 +1 3.30853015 +1 -3.81406301 +1
H 6.27074280 +1 2.17218829 +1 -5.11747361 +1
H 6.58231376 +1 3.90496630 +1 -5.28941528 +1
H 0.51880046 +1 7.77189796 +1 -4.80243839 +1
H -0.51878776 +1 7.11039706 +1 -6.09088555 +1
H -1.12429405 +1 7.12580476 +1 -4.42804585 +1
H 2.80276586 +1 2.97624355 +1 0.15007229 +1
H 1.04717940 +1 3.27559956 +1 0.22955196 +1
H 2.18345863 +1 4.60381209 +1 -0.20608364 +1
H 1.25441684 +1 -0.08277606 +1 -9.58103130 +1
H 0.57296383 +1 -1.37256190 +1 -8.55355527 +1
H -0.42466862 +1 0.04603669 +1 -8.99060755 +1
Tv -8.47018401 +1 0.07319013 +1 6.94646730 +1
Tv 5.27556931 +1 -10.13737510 +1 -4.03235953 +1
Tv 10.75713594 +1 -1.78378162 +1 3.49139622 +1