SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:27:36 2021
No. of days remaining = 365
Empirical Formula: C12 H48 N8 Cr4 Cl16 = 88 atoms
MERS=(1,1,1) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Propane-1,3-diammonium tetrachloro-chromium(ii) (BAHVIP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -951.87516 KCAL/MOL = -3982.64569 KJ/MOL
H.o.F. per unit cell = -237.96879 KCAL, for 4 unit cells, unit cell = C3 H12 N2 Cr1 Cl4
TOTAL ENERGY = -8990.62003 EV
ELECTRONIC ENERGY = -31719169.56449 EV
CORE-CORE REPULSION = 31710178.94446 EV
VOLUME OF UNIT CELL = 852.820 CUBIC ANGSTROMS
DENSITY = 2.102 GRAMS/CC
A = 6.543 ANGSTROMS
B = 7.201 ANGSTROMS
C = 18.109 ANGSTROMS
ALPHA = 91.765 DEGREES
BETA = 89.608 DEGREES
GAMMA = 90.138 DEGREES
GRADIENT NORM = 31.13908 = 3.31944 PER ATOM
(SZ) = 8.000000
(S**2) = 72.772575
NO. OF ALPHA ELECTRONS = 144
NO. OF BETA ELECTRONS = 128
IONIZATION POTENTIAL = 8.486498 EV
ALPHA SOMO LUMO (EV) = -8.486 -0.432
BETA SOMO LUMO (EV) = -8.784 -1.117
MOLECULAR WEIGHT = 1079.7968
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.53 GPa
Tv( 90) Pressure: 0.04 GPa
Tv( 91) Pressure: -0.05 GPa
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 28 MINUTES AND 15.840 SECONDS
COMPUTATION TIME = 27 MINUTES AND 28.258 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Propane-1,3-diammonium tetrachloro-chromium(ii) (BAHVIP)
Cr -0.00838179 +1 0.15581798 +1 -0.09121346 +1
Cl 2.23124635 +1 0.67359492 +1 0.23844542 +1
Cl -0.63451319 +1 2.37630212 +1 0.05230737 +1
Cl -2.24024640 +1 -0.38070689 +1 -0.41687881 +1
Cl 0.56502527 +1 -2.08018108 +1 -0.19819692 +1
Cr 8.44193209 +1 6.07705930 +1 0.84275542 +1
Cl 10.67850249 +1 6.55496167 +1 1.23372561 +1
Cl 7.97662166 +1 5.88719493 +1 3.18222714 +1
Cl 6.25776960 +1 5.51660563 +1 0.38913839 +1
Cl 8.82227102 +1 6.25589211 +1 -1.50013252 +1
Cr 9.07925038 +1 1.26662205 +1 0.35869475 +1
Cl 6.75598917 +1 1.19435270 +1 0.37380459 +1
Cl 9.05589369 +1 3.62907453 +1 0.55987869 +1
Cl 11.39684830 +1 1.37877624 +1 0.34194409 +1
Cl 9.02931369 +1 -1.09018972 +1 0.17792458 +1
Cr -0.66787666 +1 4.94640630 +1 0.42730693 +1
Cl -2.97505053 +1 4.78923971 +1 0.53777752 +1
Cl -0.46941244 +1 4.81716155 +1 2.72440892 +1
Cl 1.64996179 +1 5.12967316 +1 0.32081541 +1
Cl -0.80149060 +1 5.00023009 +1 -1.88771409 +1
C -6.09733365 +1 1.38756579 +1 1.88493617 +1
C -4.93325611 +1 2.07337116 +1 2.59511614 +1
N -7.38641702 +1 1.87366145 +1 2.50730699 +1
C -3.60438585 +1 1.66685692 +1 1.95811436 +1
N -2.51298161 +1 2.43060231 +1 2.67269974 +1
C 3.07878601 +1 2.73479599 +1 -2.43297585 +1
C 4.12778182 +1 3.34752692 +1 -1.48945594 +1
N 1.71351013 +1 3.04748620 +1 -1.87526896 +1
C 5.42829181 +1 3.22661346 +1 -2.04648860 +1
N 6.75790069 +1 3.57150552 +1 -1.78138757 +1
C 5.25001106 +1 3.64252900 +1 3.28288861 +1
C 4.08861982 +1 2.95080913 +1 2.56707738 +1
N 6.54826059 +1 3.15561618 +1 2.67359466 +1
C 2.75663680 +1 3.34165362 +1 3.21105672 +1
N 1.64997155 +1 2.58091450 +1 2.51203183 +1
C -3.53139477 +1 2.58446335 +1 -1.95013231 +1
C -4.69035420 +1 1.84506198 +1 -2.61336081 +1
N -2.24788875 +1 2.12857219 +1 -2.61170695 +1
C -6.03092801 +1 2.30818885 +1 -2.04338333 +1
N -7.11587304 +1 1.56408799 +1 -2.78589701 +1
H -6.04363613 +1 0.27436726 +1 1.97652543 +1
H -6.11447236 +1 1.62196854 +1 0.79167417 +1
H -4.93263627 +1 1.81449209 +1 3.67949620 +1
H -5.05314666 +1 3.18165520 +1 2.54869887 +1
H -8.21937802 +1 1.49005995 +1 2.01989743 +1
H -7.44254233 +1 1.60336147 +1 3.50307001 +1
H -7.44230160 +1 2.90709929 +1 2.46366181 +1
H -3.40593163 +1 0.57057154 +1 2.05103082 +1
H -3.56567997 +1 1.90759438 +1 0.86757315 +1
H -1.58241445 +1 2.25929580 +1 2.25009655 +1
H -2.69697067 +1 3.44908728 +1 2.62992400 +1
H -2.47676241 +1 2.16078330 +1 3.67051778 +1
H 3.19641778 +1 1.62560897 +1 -2.51527195 +1
H 3.15036863 +1 3.14820885 +1 -3.46880365 +1
H 4.08167240 +1 2.83240883 +1 -0.48686038 +1
H 3.88761622 +1 4.42864853 +1 -1.27837489 +1
H 0.97453855 +1 2.48036260 +1 -2.32959947 +1
H 1.68081217 +1 2.84867243 +1 -0.85816478 +1
H 1.48656421 +1 4.04919602 +1 -2.00813301 +1
H 5.26180735 +1 1.62036424 +1 -3.59330077 +1
H 5.23210274 +1 2.22844233 +1 -4.05769093 +1
H 7.41695619 +1 2.96636994 +1 -2.34164384 +1
H 6.95612878 +1 4.57558016 +1 -2.01060447 +1
H 7.00253041 +1 3.43858109 +1 -0.76385538 +1
H 5.25992772 +1 3.41034515 +1 4.37921119 +1
H 5.19601538 +1 4.75553805 +1 3.18480895 +1
H 4.22250312 +1 1.84466437 +1 2.60235438 +1
H 4.08845871 +1 3.22385185 +1 1.48734244 +1
H 6.61684203 +1 2.12592193 +1 2.72630646 +1
H 7.36862457 +1 3.55567113 +1 3.16863377 +1
H 6.61413392 +1 3.42376102 +1 1.67857712 +1
H 2.72834475 +1 3.09249064 +1 4.29994820 +1
H 2.55478602 +1 4.43728323 +1 3.12666896 +1
H 1.83570555 +1 1.56168104 +1 2.53818505 +1
H 1.58302150 +1 2.85940324 +1 1.51880687 +1
H 0.73155923 +1 2.74693170 +1 2.96083309 +1
H -3.47248430 +1 2.37488394 +1 -0.85362301 +1
H -3.62314313 +1 3.69397654 +1 -2.06079294 +1
H -4.57481937 +1 0.74503497 +1 -2.47064811 +1
H -4.66927076 +1 2.01336229 +1 -3.71626500 +1
H -2.08838814 +1 1.11983668 +1 -2.45258648 +1
H -1.43052650 +1 2.65037872 +1 -2.24984599 +1
H -2.29434895 +1 2.27987461 +1 -3.63610171 +1
H -6.12242722 +1 2.09478914 +1 -0.95069415 +1
H -6.18992891 +1 3.40738977 +1 -2.16931598 +1
H -7.03135273 +1 0.54560730 +1 -2.62424569 +1
H -7.03357224 +1 1.72470460 +1 -3.80617366 +1
H -8.06792662 +1 1.86065894 +1 -2.49673618 +1
Tv 0.34422421 +1 -4.86006185 +1 4.36748284 +1
Tv 1.06782915 +1 -4.70498837 +1 -5.34576896 +1
Tv -17.95025056 +1 -2.22530164 +1 -0.87589712 +1