SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 15:42:30 2021
No. of days remaining = 364
Empirical Formula: C40 H40 N8 Bi2 I6 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
mer-Tri-iodo-tripyridyl-bismuth(iii) pyridine solvate (BIMCUV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 79.37301 KCAL/MOL = 332.09667 KJ/MOL
H.o.F. per unit cell = 39.68650 KCAL, for 2 unit cells, unit cell = C20 H20 N4 Bi1 I3
TOTAL ENERGY = -8527.53848 EV
ELECTRONIC ENERGY = -23935923.42266 EV
CORE-CORE REPULSION = 23927395.88418 EV
VOLUME OF UNIT CELL = 1161.021 CUBIC ANGSTROMS
DENSITY = 2.592 GRAMS/CC
A = 12.537 ANGSTROMS
B = 11.295 ANGSTROMS
C = 9.067 ANGSTROMS
ALPHA = 65.973 DEGREES
BETA = 97.706 DEGREES
GAMMA = 95.327 DEGREES
GRADIENT NORM = 20.17882 = 2.05949 PER ATOM
NO. OF FILLED LEVELS = 146
IONIZATION POTENTIAL = 8.239673 EV
HOMO LUMO ENERGIES (EV) = -8.240 -1.988
MOLECULAR WEIGHT = 1812.1974
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.40 GPa
Tv( 98) Pressure: 0.23 GPa
Tv( 99) Pressure: 0.77 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 6 MINUTES AND 7.570 SECONDS
COMPUTATION TIME = 5 MINUTES AND 59.630 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
mer-Tri-iodo-tripyridyl-bismuth(iii) pyridine solvate (BIMCUV)
Bi -0.15668959 +1 0.17314784 +1 0.14016190 +1
I -8.58319860 +1 -9.26509187 +1 -0.44937786 +1
I -7.66960366 +1 -5.06974019 +1 -0.17951588 +1
I -3.55006098 +1 -5.56321891 +1 -0.38571869 +1
N -5.78267986 +1 -7.48083209 +1 2.19862076 +1
N -5.57051295 +1 -3.52017677 +1 5.44295725 +1
N -7.97269410 +1 1.17689676 +1 -0.02020314 +1
C -6.82907479 +1 -7.14021352 +1 2.98527136 +1
H -7.77217577 +1 -6.87314171 +1 2.48879762 +1
C -6.73516855 +1 -7.12292189 +1 4.37857074 +1
H -7.59493949 +1 -6.82928638 +1 4.98106044 +1
C -5.53114057 +1 -7.47737363 +1 4.98377800 +1
H -5.43803231 +1 -7.46719910 +1 6.07269177 +1
C -4.45875447 +1 -7.84324882 +1 4.17536312 +1
H -3.51253518 +1 -8.15769084 +1 4.61334857 +1
C -4.61707826 +1 -7.83591745 +1 2.78428060 +1
H -3.78341171 +1 -8.13082838 +1 2.12600558 +1
C -4.39077521 +1 -3.70209507 +1 4.80437684 +1
H -3.49278064 +1 -3.86279369 +1 5.42074903 +1
C -4.29508834 +1 -3.68778505 +1 3.41109393 +1
H -3.32939943 +1 -3.82211974 +1 2.92312734 +1
C -5.44340369 +1 -3.48852071 +1 2.65064436 +1
H -5.38395083 +1 -3.47663705 +1 1.56055442 +1
C -6.65662402 +1 -3.30890439 +1 3.30651799 +1
H -7.57546116 +1 -3.14464469 +1 2.74493645 +1
C -6.68873450 +1 -3.33290097 +1 4.70529073 +1
H -7.63954754 +1 -3.19144978 +1 5.24322423 +1
C -8.50549967 +1 0.00557226 +1 0.39123760 +1
H -9.55790615 +1 0.00832345 +1 0.70434342 +1
C -7.76048753 +1 -1.17864679 +1 0.43818752 +1
H -8.22160910 +1 -2.09275751 +1 0.80236499 +1
C -6.43049995 +1 -1.15950766 +1 0.02814657 +1
H -5.83318657 +1 -2.07142379 +1 0.03921554 +1
C -5.87655228 +1 0.04523212 +1 -0.39195728 +1
H -4.83750815 +1 0.11882684 +1 -0.70944373 +1
C -6.67285061 +1 1.19555276 +1 -0.38886459 +1
H -6.23888343 +1 2.15738478 +1 -0.69641971 +1
Bi -5.95268585 +1 -7.43933524 +1 -0.25247099 +1
I 2.46219665 +1 2.00876452 +1 0.31662894 +1
I 1.57896249 +1 -2.18235454 +1 0.10943667 +1
I -2.53408976 +1 -1.72199728 +1 0.30127032 +1
N -0.28402503 +1 0.18613711 +1 -2.31478755 +1
N -0.54599749 +1 -3.73540153 +1 -5.55234644 +1
N 1.87020884 +1 -8.43934826 +1 -0.08689174 +1
C 0.77593269 +1 -0.15903988 +1 -3.08091434 +1
H 1.71148706 +1 -0.41693308 +1 -2.56615802 +1
C 0.70501104 +1 -0.19008744 +1 -4.47546024 +1
H 1.57619268 +1 -0.48196896 +1 -5.06194623 +1
C -0.49078679 +1 0.15252371 +1 -5.10326311 +1
H -0.56680298 +1 0.12652103 +1 -6.19352983 +1
C -1.57609181 +1 0.52831871 +1 -4.31647612 +1
H -2.51507578 +1 0.83970244 +1 -4.77245792 +1
C -1.43971759 +1 0.53616286 +1 -2.92308226 +1
H -2.28200701 +1 0.84106808 +1 -2.28042413 +1
C -1.73248901 +1 -3.59576521 +1 -4.91506153 +1
H -2.63378947 +1 -3.44779396 +1 -5.53006230 +1
C -1.83277371 +1 -3.63182747 +1 -3.52273097 +1
H -2.80491334 +1 -3.52836580 +1 -3.03957368 +1
C -0.68122496 +1 -3.80760015 +1 -2.76030463 +1
H -0.74134947 +1 -3.83883038 +1 -1.67070454 +1
C 0.53925456 +1 -3.93629568 +1 -3.41414941 +1
H 1.46118001 +1 -4.07505594 +1 -2.85041570 +1
C 0.57494918 +1 -3.89419197 +1 -4.81271920 +1
H 1.53235039 +1 -3.99509199 +1 -5.34787545 +1
C 2.40956075 +1 -7.27251509 +1 -0.50369096 +1
H 3.44637359 +1 -7.29450823 +1 -0.86532280 +1
C 1.69019947 +1 -6.07188650 +1 -0.49681193 +1
H 2.15564363 +1 -5.15899569 +1 -0.85910726 +1
C 0.37849465 +1 -6.07074682 +1 -0.03070599 +1
H -0.20036219 +1 -5.14684393 +1 -0.00286538 +1
C -0.18153051 +1 -7.27034213 +1 0.39608713 +1
H -1.20621039 +1 -7.32663692 +1 0.75993549 +1
C 0.58823156 +1 -8.43754435 +1 0.34002946 +1
H 0.14798790 +1 -9.39581644 +1 0.65168504 +1
N -1.14414614 +1 -8.53491054 +1 -2.67033412 +1
C -1.73183071 +1 -9.40388277 +1 -3.51758922 +1
H -2.25170163 +1 -10.24575546 +1 -3.04530065 +1
C -1.69742499 +1 -9.25303709 +1 -4.90564164 +1
H -2.18713287 +1 -9.97341197 +1 -5.55787146 +1
C -1.04471150 +1 -8.13903330 +1 -5.43346075 +1
H -1.00755073 +1 -7.98028752 +1 -6.51215922 +1
C -0.45444545 +1 -7.22606574 +1 -4.56683956 +1
H 0.05426979 +1 -6.34423315 +1 -4.94946632 +1
C -0.51741836 +1 -7.46276583 +1 -3.18804381 +1
H -0.05375061 +1 -6.77716158 +1 -2.46644818 +1
N -5.22123740 +1 -2.63313941 +1 -5.48436144 +1
C -4.64646049 +1 -1.77840689 +1 -4.61375744 +1
H -4.11240771 +1 -0.93351547 +1 -5.06429168 +1
C -4.71027767 +1 -1.94822138 +1 -3.22910818 +1
H -4.23161078 +1 -1.23925904 +1 -2.55701614 +1
C -5.37986685 +1 -3.06558085 +1 -2.72983835 +1
H -5.43562692 +1 -3.23835069 +1 -1.65409058 +1
C -5.96054524 +1 -3.96116821 +1 -3.62030667 +1
H -6.48670556 +1 -4.84330307 +1 -3.26204161 +1
C -5.86645654 +1 -3.70698492 +1 -4.99422558 +1
H -6.31889483 +1 -4.37944023 +1 -5.73542793 +1
Tv 11.73400878 +1 2.59109332 +1 -3.57409501 +1
Tv -3.48170335 +1 10.74448623 +1 0.03716386 +1
Tv 0.31151591 +1 3.95348625 +1 8.15379136 +1