SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:19:03 2021
No. of days remaining = 364
Empirical Formula: C24 H72 Co4 Cl4 P8 = 112 atoms
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dichloro-nitrosyl-bis(trimethylphosphine)-cobalt (FALTER)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1098.53739 KCAL/MOL = -4596.28044 KJ/MOL
H.o.F. per unit cell = -274.63435 KCAL, for 4 unit cells, unit cell = C6 H18 Co1 Cl1 P2
TOTAL ENERGY = -8043.02104 EV
ELECTRONIC ENERGY = -23268660.45061 EV
CORE-CORE REPULSION = 23260617.42956 EV
VOLUME OF UNIT CELL = 1144.029 CUBIC ANGSTROMS
DENSITY = 1.431 GRAMS/CC
A = 17.842 ANGSTROMS
B = 8.524 ANGSTROMS
C = 7.593 ANGSTROMS
ALPHA = 82.286 DEGREES
BETA = 89.064 DEGREES
GAMMA = 90.922 DEGREES
GRADIENT NORM = 12.49279 = 1.18046 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 7.330472 EV
HOMO LUMO ENERGIES (EV) = -7.330 -0.029
MOLECULAR WEIGHT = 986.1677
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.12 GPa
Tv( 114) Pressure: 0.08 GPa
Tv( 115) Pressure: 0.39 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 9 MINUTES AND 40.051 SECONDS
COMPUTATION TIME = 9 MINUTES AND 34.608 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dichloro-nitrosyl-bis(trimethylphosphine)-cobalt (FALTER)
Co -0.40350473 +1 -0.27278968 +1 0.10853975 +1
Cl 1.87433028 +1 0.13723527 +1 0.56806736 +1
P -1.20015015 +1 1.84414166 +1 0.29237440 +1
P -0.29816555 +1 -2.52861321 +1 0.00290181 +1
C -2.95137893 +1 1.81810789 +1 0.95471942 +1
C -0.21810843 +1 2.94261403 +1 1.41906994 +1
C -2.02090220 +1 -3.08021402 +1 -0.45079332 +1
C 0.11031802 +1 -3.43194511 +1 1.58228341 +1
C -1.29774724 +1 2.81330847 +1 -1.28404926 +1
C 0.84618332 +1 -3.31174372 +1 -1.25724414 +1
Co 5.93274277 +1 -6.76497938 +1 4.88606915 +1
Cl 6.29322206 +1 -9.07657036 +1 4.56756922 +1
P 3.67441483 +1 -6.71173904 +1 4.65693854 +1
P 8.09210250 +1 -6.10737287 +1 5.02367415 +1
C 3.08868879 +1 -5.09760142 +1 3.91280558 +1
C 2.67576756 +1 -6.85000849 +1 6.22051563 +1
C 7.98975739 +1 -4.33725975 +1 5.62829086 +1
C 9.23537632 +1 -6.99590317 +1 6.21124351 +1
C 3.01287570 +1 -8.08031909 +1 3.59665417 +1
C 9.08381172 +1 -6.02569893 +1 3.45103790 +1
Co -4.85782147 +1 -3.36055611 +1 5.23623665 +1
Cl -7.14671535 +1 -3.75116764 +1 4.77696450 +1
P -4.07102365 +1 -5.47938143 +1 5.02712142 +1
P -4.90321765 +1 -1.10373229 +1 5.34030284 +1
C -2.33917192 +1 -5.46210018 +1 4.31602258 +1
C -5.09748909 +1 -6.56803848 +1 3.92731619 +1
C -3.16932327 +1 -0.63330797 +1 5.85910629 +1
C -5.19289235 +1 -0.17203190 +1 3.75200823 +1
C -3.91937888 +1 -6.46517859 +1 6.59077265 +1
C -6.05993288 +1 -0.26895090 +1 6.55209866 +1
Co 3.10397893 +1 -7.59769337 +1 0.37328852 +1
Cl 2.78625172 +1 -5.26734405 +1 0.67111726 +1
P 5.36437490 +1 -7.66748842 +1 0.58841699 +1
P 0.90735762 +1 -8.13765038 +1 0.25857760 +1
C 5.91593363 +1 -9.29402045 +1 1.32669436 +1
C 6.36153857 +1 -7.52030904 +1 -0.97518330 +1
C 0.71787391 +1 -9.84833107 +1 -0.46623810 +1
C -0.15479348 +1 -7.03834901 +1 -0.82447564 +1
C 6.04045635 +1 -6.30823019 +1 1.65438767 +1
C -0.03136016 +1 -8.19041003 +1 1.86966370 +1
H -3.30507508 +1 2.83772026 +1 1.23738686 +1
H -3.66376890 +1 1.37219650 +1 0.22916583 +1
H -3.00306990 +1 1.21759258 +1 1.90063241 +1
H 0.86531975 +1 2.67341314 +1 1.42354819 +1
H -0.55686588 +1 2.82043068 +1 2.50767254 +1
H -0.33380996 +1 4.02058181 +1 1.18309573 +1
H -2.18138209 +1 -4.16914237 +1 -0.21811394 +1
H -2.78378763 +1 -2.50413270 +1 0.12143999 +1
H -2.26247787 +1 -2.93616264 +1 -1.53112269 +1
H 1.16759570 +1 -3.22565426 +1 1.88819539 +1
H 0.02850549 +1 -4.54248233 +1 1.44912309 +1
H -0.55899922 +1 -3.14607611 +1 2.42138841 +1
H -0.25907653 +1 3.06663476 +1 -1.66168622 +1
H -1.75733237 +1 2.23242731 +1 -2.13160545 +1
H -1.87556223 +1 3.75650190 +1 -1.19729525 +1
H 1.90205937 +1 -3.01287802 +1 -1.03737948 +1
H 0.83712542 +1 -4.42643753 +1 -1.18695764 +1
H 0.60746247 +1 -3.01197193 +1 -2.29751699 +1
H 3.18110815 +1 -4.25303123 +1 4.62802183 +1
H 3.68004980 +1 -4.83802160 +1 2.99634756 +1
H 2.03087803 +1 -5.16271742 +1 3.56264358 +1
H 2.71864780 +1 -7.89888037 +1 6.64392848 +1
H 1.61169346 +1 -6.56942155 +1 6.08474962 +1
H 3.07539075 +1 -6.20363513 +1 7.05040224 +1
H 8.94909359 +1 -3.78515925 +1 5.43781882 +1
H 7.17841811 +1 -3.78781854 +1 5.09980017 +1
H 7.76341323 +1 -4.26134606 +1 6.71621225 +1
H 10.25913826 +1 -6.55370194 +1 6.20239673 +1
H 9.36692919 +1 -8.05807212 +1 5.87375155 +1
H 8.85285243 +1 -7.00895111 +1 7.25137029 +1
H 3.65361388 +1 -8.99291847 +1 3.65750431 +1
H 1.96396678 +1 -8.34935866 +1 3.83555634 +1
H 3.02663943 +1 -7.77998912 +1 2.48591599 +1
H 10.10631643 +1 -5.60170421 +1 3.63932703 +1
H 9.24486283 +1 -7.05157019 +1 3.03217258 +1
H 8.60547903 +1 -5.39253171 +1 2.67439764 +1
H -1.59440612 +1 -5.06671365 +1 5.03790904 +1
H -2.01995479 +1 -6.47562704 +1 3.97599585 +1
H -2.29577515 +1 -4.81960783 +1 3.39720572 +1
H -4.77323435 +1 -6.46515785 +1 2.83337592 +1
H -5.00630834 +1 -7.64483627 +1 4.17792653 +1
H -6.17399421 +1 -6.27387417 +1 3.93929974 +1
H -2.41702156 +1 -1.26858762 +1 5.33529377 +1
H -2.94616163 +1 0.44003759 +1 5.60268067 +1
H -2.98152902 +1 -0.75973465 +1 6.95213318 +1
H -4.45100421 +1 -0.42970273 +1 2.96689097 +1
H -6.22040960 +1 -0.37498164 +1 3.35652855 +1
H -5.13323795 +1 0.93754573 +1 3.91783872 +1
H -3.41857808 +1 -5.90168320 +1 7.42344407 +1
H -3.36782142 +1 -7.41862710 +1 6.46056983 +1
H -4.94390685 +1 -6.70536173 +1 7.01390824 +1
H -5.91964236 +1 -0.62222531 +1 7.59326421 +1
H -7.12223216 +1 -0.47415328 +1 6.25227597 +1
H -5.95832600 +1 0.84134992 +1 6.52305860 +1
H 6.97503826 +1 -9.25834750 +1 1.67432959 +1
H 5.79474846 +1 -10.13400408 +1 0.60874338 +1
H 5.32010488 +1 -9.53902703 +1 2.24470824 +1
H 7.43160512 +1 -7.77799469 +1 -0.84005728 +1
H 5.97991636 +1 -8.17945710 +1 -1.80239841 +1
H 6.29706307 +1 -6.47054823 +1 -1.39680281 +1
H 1.31389889 +1 -10.60035916 +1 0.09894494 +1
H 1.05299983 +1 -9.90661333 +1 -1.52564261 +1
H -0.34804537 +1 -10.19544373 +1 -0.40773063 +1
H 0.20711536 +1 -6.97953057 +1 -1.87106851 +1
H -1.22072302 +1 -7.36565266 +1 -0.82603940 +1
H -0.16017834 +1 -6.00171281 +1 -0.40112466 +1
H 7.09729333 +1 -6.06227641 +1 1.42405928 +1
H 6.01274160 +1 -6.60390078 +1 2.76535037 +1
H 5.41945737 +1 -5.38269265 +1 1.58207152 +1
H 0.38749157 +1 -8.93125534 +1 2.58326148 +1
H -1.10452738 +1 -8.46801542 +1 1.69822851 +1
H -0.03692182 +1 -7.18349639 +1 2.35560902 +1
Tv -14.31205694 +1 10.65452717 +1 -0.00462249 +1
Tv 0.40710718 +1 0.31352448 +1 -8.50870089 +1
Tv 4.42072753 +1 6.14568313 +1 -0.58307336 +1