SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:34:31 2021
No. of days remaining = 364
Empirical Formula: Cr16 Cl48 = 64 atoms
MERS=(1,2,2) UHF MS=24 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) trichloride (CrCl3)
h=-133.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2112.90045 KCAL/MOL = -8840.37547 KJ/MOL
H.o.F. per unit cell = -132.05628 KCAL, for 16 unit cells, unit cell = Cr1 Cl3
TOTAL ENERGY = -17202.44881 EV
ELECTRONIC ENERGY = -52361917.96803 EV
CORE-CORE REPULSION = 52344715.51922 EV
VOLUME OF UNIT CELL = 294.741 CUBIC ANGSTROMS
DENSITY = 3.569 GRAMS/CC
A = 9.802 ANGSTROMS
B = 5.663 ANGSTROMS
C = 5.636 ANGSTROMS
ALPHA = 70.412 DEGREES
BETA = 89.680 DEGREES
GAMMA = 89.961 DEGREES
VOLUME OF CLUSTER = 1178.96242 ANGSTROMS**3 = 709.987 CM**3/MOLE
GRADIENT NORM = 20.68988 = 2.58624 PER ATOM
(SZ) = 24.000000
(S**2) = 600.620249
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 8.802467 EV
ALPHA SOMO LUMO (EV) = -8.802 -2.377
BETA SOMO LUMO (EV) = -10.485 -0.932
MOLECULAR WEIGHT = 2533.6800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.45 GPa
Tv( 66) Pressure: 0.96 GPa
Tv( 67) Pressure: 0.61 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 HOUR 3 MINUTES AND 44.426 SECONDS
COMPUTATION TIME = 1 HOUR 3 MINUTES AND 20.618 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF MS=24 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) trichloride (CrCl3)
h=-133.0 hr=crc
Cr 0.07499586 +1 0.09355549 +1 -0.24902767 +1
Cr 1.00759389 +1 -2.54025988 +1 1.42622397 +1
Cr -3.67063340 +1 2.66962300 +1 -3.57788359 +1
Cl -1.80345372 +1 1.41347913 +1 -0.29309609 +1
Cl -0.85104779 +1 -1.27457599 +1 -1.84960216 +1
Cl 1.94577158 +1 -1.16937714 +1 3.01797662 +1
Cl 2.89061094 +1 -3.85866908 +1 1.46117502 +1
Cl -4.61481818 +1 1.37570214 +1 -1.92081901 +1
Cl -3.65138894 +1 -1.31229672 +1 -3.51512490 +1
Cl 1.95645701 +1 -1.24079920 +1 -0.22210657 +1
Cl 1.00503351 +1 1.45295974 +1 1.36651641 +1
Cl -0.87413935 +1 -1.20896911 +1 1.39755481 +1
Cl 1.05602852 +1 1.38449837 +1 -1.88583181 +1
Cl -1.78544137 +1 1.34486741 +1 -3.54273024 +1
Cl -3.71378563 +1 -1.25235649 +1 -0.26451012 +1
Cr -2.72991847 +1 0.04351611 +1 -1.89308585 +1
Cr 2.95376369 +1 0.06306790 +1 -5.14043471 +1
Cr 3.88511399 +1 -2.57135458 +1 -3.46224293 +1
Cr -0.79357024 +1 2.63797410 +1 -8.47217482 +1
Cl 1.07262068 +1 1.38136527 +1 -5.18306027 +1
Cl 2.02651925 +1 -1.30654811 +1 -6.73976600 +1
Cl 4.81711360 +1 -1.20431835 +1 -1.86558347 +1
Cl 5.76782704 +1 -3.88671059 +1 -3.42890602 +1
Cl -1.73701005 +1 1.34253233 +1 -6.81745882 +1
Cl -0.77482666 +1 -1.34485228 +1 -8.40646602 +1
Cl 4.83567222 +1 -1.26874958 +1 -5.10948529 +1
Cl 3.88487195 +1 1.42004599 +1 -3.52509450 +1
Cl 2.00147213 +1 -1.24131273 +1 -3.49602795 +1
Cl 3.93465971 +1 1.34985717 +1 -6.77969404 +1
Cl 1.09320658 +1 1.31166710 +1 -8.43625936 +1
Cl -0.84059946 +1 -1.27843846 +1 -5.15509796 +1
Cr 0.14664764 +1 0.01293333 +1 -6.78427524 +1
Cr 1.02466408 +1 5.37390404 +1 -1.95382707 +1
Cr 1.97971751 +1 2.74697624 +1 -0.27132053 +1
Cr -2.72020548 +1 7.96676757 +1 -5.28092923 +1
Cl -0.85333044 +1 6.69563711 +1 -2.00311223 +1
Cl 0.10222279 +1 4.00947437 +1 -3.55990107 +1
Cl 2.91587135 +1 4.11878906 +1 1.31995443 +1
Cl 3.85444844 +1 1.41730129 +1 -0.22632711 +1
Cl -3.66348519 +1 6.65931807 +1 -3.63188344 +1
Cl -2.69796606 +1 3.95865015 +1 -5.21745273 +1
Cl 2.91085141 +1 4.04368610 +1 -1.92958675 +1
Cl 1.94369954 +1 6.73871700 +1 -0.33552997 +1
Cl 0.08892540 +1 4.06995119 +1 -0.30171514 +1
Cl 2.00106533 +1 6.67269283 +1 -3.58559537 +1
Cl -0.83764095 +1 6.63394400 +1 -5.25441643 +1
Cl -2.73772273 +1 4.02840884 +1 -1.96324864 +1
Cr -1.77789894 +1 5.32903709 +1 -3.60420270 +1
Cr 3.90573645 +1 5.34173305 +1 -6.84821847 +1
Cr 4.85646061 +1 2.71328940 +1 -5.16395787 +1
Cr 0.15521340 +1 7.93722778 +1 -10.16853879 +1
Cl 2.02518239 +1 6.66159528 +1 -6.89207511 +1
Cl 2.97976997 +1 3.97649238 +1 -8.44908102 +1
Cl 5.78959516 +1 4.08118323 +1 -3.56858432 +1
Cl 6.73294757 +1 1.38659649 +1 -5.12070743 +1
Cl -0.78559456 +1 6.62692603 +1 -8.52230457 +1
Cl 0.18119283 +1 3.92952028 +1 -10.11194366 +1
Cl 5.79506614 +1 4.01511501 +1 -6.81844435 +1
Cl 4.82289117 +1 6.70188033 +1 -5.22716199 +1
Cl 2.96629209 +1 4.03312243 +1 -5.19895126 +1
Cl 4.88206361 +1 6.64186379 +1 -8.47801198 +1
Cl 2.03838529 +1 6.60176183 +1 -10.14386224 +1
Cl 0.13024892 +1 3.99933335 +1 -6.85686221 +1
Cr 1.09985885 +1 5.29778175 +1 -8.49504293 +1
Tv 8.46050624 +1 0.11475163 +1 4.94794241 +1
Tv 5.72566030 +1 -0.12418590 +1 -9.77214460 +1
Tv 1.91382436 +1 10.57710255 +1 -3.39317403 +1