SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:47:06 2021
No. of days remaining = 364
Empirical Formula: Co27 Cl54 = 81 atoms
RELSCF=1000 MERS=(3,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt(ii) chloride (CoCl2)
h=-74.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2040.54217 KCAL/MOL = -8537.62845 KJ/MOL
H.o.F. per unit cell = -75.57564 KCAL, for 27 unit cells, unit cell = Co1 Cl2
TOTAL ENERGY = -25350.39371 EV
ELECTRONIC ENERGY = -142265962.01185 EV
CORE-CORE REPULSION = 142240611.61814 EV
VOLUME OF UNIT CELL = 153.655 CUBIC ANGSTROMS
DENSITY = 4.210 GRAMS/CC
A = 3.064 ANGSTROMS
B = 3.036 ANGSTROMS
C = 19.024 ANGSTROMS
ALPHA = 89.490 DEGREES
BETA = 90.916 DEGREES
GAMMA = 119.726 DEGREES
VOLUME OF CLUSTER = 1382.89208 ANGSTROMS**3 = 832.797 CM**3/MOLE
GRADIENT NORM = 3.66712 = 0.40746 PER ATOM
(SZ) = 0.500000
(S**2) = 13.734803
NO. OF ALPHA ELECTRONS = 311
NO. OF BETA ELECTRONS = 310
IONIZATION POTENTIAL = 5.267040 EV
ALPHA SOMO LUMO (EV) = -5.267 -3.154
BETA SOMO LUMO (EV) = -7.551 -3.105
MOLECULAR WEIGHT = 3505.6584
Pressure required to constrain translation vectors
Tv( 82) Pressure: -0.04 GPa
Tv( 83) Pressure: -0.02 GPa
Tv( 84) Pressure: 0.04 GPa
SCF CALCULATIONS = 79
WALL-CLOCK TIME = 4 HOURS 31 MINUTES AND 21.915 SECONDS
COMPUTATION TIME = 4 HOURS 29 MINUTES AND 30.374 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=1000 MERS=(3,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cobalt(ii) chloride (CoCl2)
h=-74.7 hr=crc
Co 0.42248332 +1 0.21155529 +1 0.15262478 +1
Co -5.44933242 +1 -1.40966301 +1 0.79518516 +1
Co -12.39898617 +1 0.11435073 +1 0.59091614 +1
Cl -3.84968459 +1 0.17961647 +1 0.91655465 +1
Cl 5.21426494 +1 0.07061398 +1 -0.69155753 +1
Cl -10.81310869 +1 -1.54750959 +1 1.34792729 +1
Cl -1.10732782 +1 -1.48993355 +1 -0.48544121 +1
Cl 1.60775926 +1 0.03827349 +1 -1.75250187 +1
Cl -7.02123443 +1 0.12940077 +1 0.00781395 +1
Co 0.42630379 +1 3.16319942 +1 0.12701910 +1
Co -5.48825683 +1 1.73159164 +1 0.76056892 +1
Co -12.61163889 +1 2.99744665 +1 0.72905553 +1
Cl -3.86260999 +1 3.30675726 +1 0.86660767 +1
Cl 4.93480705 +1 3.07942112 +1 -0.61839731 +1
Cl -10.78119203 +1 1.51973709 +1 1.29490087 +1
Cl -1.21463251 +1 1.61054941 +1 -0.54011150 +1
Cl 1.58158190 +1 3.06442696 +1 -1.79285465 +1
Cl -7.09966107 +1 3.21245437 +1 0.02720013 +1
Co 0.26331450 +1 6.23428066 +1 0.18082194 +1
Co -5.56489289 +1 4.78850696 +1 0.70372479 +1
Co -12.58640775 +1 6.18344395 +1 0.65815527 +1
Cl -3.90897576 +1 6.31256638 +1 0.87035739 +1
Cl 5.00007511 +1 6.12529446 +1 -0.65907318 +1
Cl -11.04558046 +1 4.50834900 +1 1.35115931 +1
Cl -1.24014082 +1 4.68895808 +1 -0.44682108 +1
Cl 1.40247839 +1 6.11795954 +1 -1.76182217 +1
Cl -7.20120968 +1 6.25322441 +1 0.06665464 +1
Co 0.84118759 +1 -1.42204297 +1 2.87811419 +1
Co -5.85016330 +1 -2.84249146 +1 2.73675314 +1
Co -11.96186559 +1 -1.46597461 +1 3.26608437 +1
Cl -4.29954949 +1 -1.28149314 +1 3.44631992 +1
Cl 5.66004624 +1 -1.26829212 +1 1.98589878 +1
Cl -10.40893310 +1 -2.91036619 +1 4.02692498 +1
Cl -0.74692079 +1 -2.84090524 +1 2.11917466 +1
Cl 1.93477448 +1 -1.37265664 +1 0.86280404 +1
Cl -7.53248975 +1 -1.34587552 +1 2.60773163 +1
Co 0.89176495 +1 1.74118645 +1 2.76377980 +1
Co -5.92100382 +1 0.21526002 +1 2.75997562 +1
Co -11.98488897 +1 1.73504062 +1 3.17658388 +1
Cl -4.32608558 +1 1.75357314 +1 3.36548276 +1
Cl 5.72360880 +1 1.82585905 +1 1.96211430 +1
Cl -10.42812557 +1 0.24584882 +1 3.93848976 +1
Cl -0.67945420 +1 0.27211254 +1 2.11949648 +1
Cl 2.09218724 +1 1.73381683 +1 0.87371945 +1
Cl -7.61440093 +1 1.67983144 +1 2.55371283 +1
Co 0.83477149 +1 4.87001684 +1 2.79669740 +1
Co -5.96803202 +1 3.20669583 +1 2.68346731 +1
Co -12.14286525 +1 4.59845378 +1 3.31885901 +1
Cl -4.43656645 +1 4.81834331 +1 3.44489237 +1
Cl 5.32513772 +1 4.82313727 +1 1.93950359 +1
Cl -10.35872635 +1 3.29686259 +1 3.94814301 +1
Cl -0.64702402 +1 3.27312424 +1 2.13014408 +1
Cl 1.93798157 +1 4.84910206 +1 0.83149422 +1
Cl -7.60705069 +1 4.74421333 +1 2.55881489 +1
Co 1.39884555 +1 -2.79712482 +1 5.35079098 +1
Co -4.90326226 +1 -4.33907822 +1 5.66380140 +1
Co -11.55655989 +1 -3.06462600 +1 5.97501806 +1
Cl -3.32335476 +1 -2.84006716 +1 6.16535416 +1
Cl 5.93138429 +1 -2.77974089 +1 4.59900167 +1
Cl -9.64270823 +1 -4.44619098 +1 6.56441191 +1
Cl -0.20740690 +1 -4.26266390 +1 4.72520127 +1
Cl 2.64589095 +1 -2.89763992 +1 3.46272184 +1
Cl -6.51154423 +1 -2.85220420 +1 5.17613395 +1
Co 1.29147311 +1 0.14428796 +1 5.40471243 +1
Co -4.98068378 +1 -1.24990270 +1 5.64522186 +1
Co -11.53847608 +1 0.18495985 +1 5.87983586 +1
Cl -3.40909453 +1 0.28527969 +1 6.14280966 +1
Cl 6.02119672 +1 0.29796145 +1 4.53969263 +1
Cl -10.07690529 +1 -1.39147385 +1 6.54957653 +1
Cl -0.36492602 +1 -1.22792665 +1 4.76132721 +1
Cl 2.39736279 +1 0.18569178 +1 3.42583083 +1
Cl -6.66653680 +1 0.26314768 +1 5.09363707 +1
Co 1.28190739 +1 3.34761353 +1 5.32821252 +1
Co -5.06731567 +1 1.74485176 +1 5.61580639 +1
Co -11.51557136 +1 3.40172519 +1 5.85900539 +1
Cl -3.50852490 +1 3.33822952 +1 6.12368808 +1
Cl 6.00456851 +1 3.41530407 +1 4.51524727 +1
Cl -9.98228148 +1 1.65734463 +1 6.52640765 +1
Cl -0.27192538 +1 1.82551359 +1 4.68422720 +1
Cl 2.47361227 +1 3.20529436 +1 3.41363585 +1
Cl -6.64002598 +1 3.30818408 +1 5.11363304 +1
Tv -0.18516203 +1 9.18951164 +1 -0.04787120 +1
Tv 1.45056219 +1 -4.44726803 +1 7.81492223 +1
Tv 18.74474804 +1 0.05651512 +1 -3.24990048 +1