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