SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:12:32 2021
No. of days remaining = 364
Empirical Formula: Sb8 Cl40 = 48 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(v) chloride (SbCl5)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -933.03148 KCAL/MOL = -3903.80371 KJ/MOL
H.o.F. per unit cell = -116.62893 KCAL, for 8 unit cells, unit cell = Sb1 Cl5
TOTAL ENERGY = -11684.66533 EV
ELECTRONIC ENERGY = -28800619.37160 EV
CORE-CORE REPULSION = 28788934.70626 EV
VOLUME OF UNIT CELL = 1081.062 CUBIC ANGSTROMS
DENSITY = 3.674 GRAMS/CC
A = 10.672 ANGSTROMS
B = 11.340 ANGSTROMS
C = 9.364 ANGSTROMS
ALPHA = 72.550 DEGREES
BETA = 90.012 DEGREES
GAMMA = 90.036 DEGREES
GRADIENT NORM = 12.89695 = 1.86151 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 10.814014 EV
HOMO LUMO ENERGIES (EV) = -10.814 -4.187
MOLECULAR WEIGHT = 2392.1200
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.26 GPa
Tv( 50) Pressure: 0.19 GPa
Tv( 51) Pressure: -0.33 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 34 MINUTES AND 50.594 SECONDS
COMPUTATION TIME = 34 MINUTES AND 29.828 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(v) chloride (SbCl5)
Sb -0.41243042 +1 0.07880067 +1 0.08625760 +1
Sb -4.91232884 +1 -2.21884507 +1 -2.97497991 +1
Sb -5.61335399 +1 4.15186592 +1 -2.93013207 +1
Sb -1.11262860 +1 6.44341548 +1 0.13222884 +1
Sb 0.13186973 +1 0.20524643 +1 -4.07243267 +1
Sb -5.36080285 +1 -2.27478365 +1 1.19840222 +1
Sb -6.15857438 +1 4.01642171 +1 1.22735745 +1
Sb -0.66387837 +1 6.49879571 +1 -4.04139788 +1
Cl -2.48301158 +1 0.86022820 +1 -0.57257113 +1
Cl -5.10041787 +1 -4.48859444 +1 -2.59332655 +1
Cl -3.54889936 +1 3.35908867 +1 -2.27846737 +1
Cl -0.92482444 +1 8.71268740 +1 -0.25052688 +1
Cl 1.76518137 +1 -0.67735780 +1 -0.09125808 +1
Cl -4.82520825 +1 0.04566800 +1 -2.51506485 +1
Cl -7.79197912 +1 4.90156976 +1 -2.75301753 +1
Cl -1.20109363 +1 4.17908203 +1 -0.32826634 +1
Cl -0.02576948 +1 1.77880725 +1 1.59387279 +1
Cl -2.95351522 +1 -2.36607796 +1 -4.18336899 +1
Cl -5.98912565 +1 2.44595854 +1 -4.43081960 +1
Cl -3.07169663 +1 6.59054142 +1 1.33783856 +1
Cl -1.13894491 +1 -1.58715729 +1 1.49207494 +1
Cl -6.45387705 +1 -2.06143057 +1 -4.67059222 +1
Cl -4.88601065 +1 5.81282805 +1 -4.34008571 +1
Cl 0.42717388 +1 6.28512691 +1 1.82955637 +1
Cl 0.37223394 +1 1.62881284 +1 -1.91618999 +1
Cl -3.58014100 +1 -2.34033639 +1 -0.69075006 +1
Cl -6.39899023 +1 2.59524015 +1 -0.92507079 +1
Cl -2.44490978 +1 6.56471526 +1 -2.15363051 +1
Cl -0.65723420 +1 -1.33706953 +1 -2.10820527 +1
Cl -6.69763937 +1 -2.13413883 +1 -1.04165347 +1
Cl -5.36779087 +1 5.56152264 +1 -0.73824745 +1
Cl 0.67214867 +1 6.35836935 +1 -1.80121151 +1
Cl -2.05983084 +1 0.96532445 +1 -3.91243791 +1
Cl -5.44080523 +1 -4.55203632 +1 0.72913956 +1
Cl -3.96535106 +1 3.25956695 +1 1.06883986 +1
Cl -0.58315252 +1 8.77628115 +1 -3.57279641 +1
Cl 2.23118105 +1 -0.53256246 +1 -3.44847605 +1
Cl -5.15415331 +1 0.00986538 +1 0.90269460 +1
Cl -8.25773725 +1 4.75716293 +1 0.60453427 +1
Cl -0.87236639 +1 4.21413581 +1 -3.74693092 +1
Cl -0.29528435 +1 -1.44965433 +1 -5.62307725 +1
Cl -7.30410975 +1 -2.21868368 +1 2.44063821 +1
Cl -5.73027499 +1 5.67330275 +1 2.77588224 +1
Cl 1.28095440 +1 6.44299793 +1 -5.28375425 +1
Cl 0.82790217 +1 1.92092897 +1 -5.44733191 +1
Cl -3.78800132 +1 -2.48532933 +1 2.87511245 +1
Cl -6.85364512 +1 2.30273736 +1 2.60452134 +1
Cl -2.23574790 +1 6.71027686 +1 -5.71898343 +1
Tv 8.81691983 +1 5.90146002 +1 1.14868755 +1
Tv 6.24159945 +1 -9.44986337 +1 0.57556794 +1
Tv 2.59760148 +1 -2.18561332 +1 -8.72736203 +1