SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:51:42 2021
No. of days remaining = 364
Empirical Formula: C8 H32 N4 Sn2 Br12 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dimethylammonium) hexabromo-tin(iv) (BUJPUR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -397.85868 KCAL/MOL = -1664.64073 KJ/MOL
H.o.F. per unit cell = -198.92934 KCAL, for 2 unit cells, unit cell = C4 H16 N2 Sn1 Br6
TOTAL ENERGY = -5022.66385 EV
ELECTRONIC ENERGY = -11551451.77503 EV
CORE-CORE REPULSION = 11546429.11118 EV
VOLUME OF UNIT CELL = 855.963 CUBIC ANGSTROMS
DENSITY = 2.678 GRAMS/CC
A = 7.941 ANGSTROMS
B = 7.207 ANGSTROMS
C = 14.959 ANGSTROMS
ALPHA = 89.577 DEGREES
BETA = 89.166 DEGREES
GAMMA = 89.736 DEGREES
GRADIENT NORM = 8.17996 = 1.07408 PER ATOM
NO. OF FILLED LEVELS = 88
IONIZATION POTENTIAL = 9.987616 EV
HOMO LUMO ENERGIES (EV) = -9.988 -1.111
MOLECULAR WEIGHT = 1380.5956
Pressure required to constrain translation vectors
Tv( 59) Pressure: -0.01 GPa
Tv( 60) Pressure: -0.05 GPa
Tv( 61) Pressure: 0.62 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 6 MINUTES AND 39.285 SECONDS
COMPUTATION TIME = 6 MINUTES AND 26.961 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dimethylammonium) hexabromo-tin(iv) (BUJPUR)
Sn 0.16706210 +1 -0.03384403 +1 0.02629169 +1
Br -7.98162813 +1 -6.66369637 +1 2.58729110 +1
Br -5.12416061 +1 -4.45281073 +1 2.44130024 +1
Br -7.20552364 +1 -1.74968437 +1 3.47287199 +1
Br -0.66294237 +1 -8.74610577 +1 1.53327488 +1
Br -4.22930882 +1 -7.78603801 +1 -0.53810126 +1
Br -1.55511311 +1 -5.41881098 +1 4.52571967 +1
Sn -7.59738632 +1 -4.20757130 +1 3.02775080 +1
Br 1.46595089 +1 1.41979222 +1 -1.58168707 +1
Br 1.92763653 +1 -1.87167912 +1 -0.13014798 +1
Br -1.12091261 +1 -1.48686170 +1 1.64868631 +1
Br -1.60025168 +1 1.79102677 +1 0.19431038 +1
Br 1.55292147 +1 0.93213657 +1 1.94378305 +1
Br -1.21101609 +1 -1.00866578 +1 -1.88441002 +1
N -4.54038062 +1 -7.42052249 +1 4.40356071 +1
C -5.30552480 +1 -8.39005831 +1 5.25573849 +1
C -4.00277021 +1 -8.09598092 +1 3.17619250 +1
H -5.16127171 +1 -6.63302770 +1 4.12684146 +1
H -5.69002558 +1 -7.87863964 +1 6.15582592 +1
H -6.16705018 +1 -8.81404919 +1 4.70870391 +1
H -3.44375199 +1 -7.37294267 +1 2.55321504 +1
H -4.82259690 +1 -8.51051732 +1 2.56072153 +1
H -3.75688156 +1 -7.01365174 +1 4.95427516 +1
H -4.66737015 +1 -9.22931755 +1 5.58451261 +1
H -3.31406368 +1 -8.91749296 +1 3.44410870 +1
N -1.86370056 +1 2.03931727 +1 -3.62798520 +1
C -1.60340623 +1 3.50817389 +1 -3.46639911 +1
C -1.26502049 +1 1.52693894 +1 -4.90437703 +1
H -2.88992270 +1 1.86254187 +1 -3.62469839 +1
H -2.04396364 +1 3.86232004 +1 -2.51749096 +1
H -2.04876583 +1 4.09128090 +1 -4.29185554 +1
H -1.47547235 +1 0.44776586 +1 -5.01725914 +1
H -1.68788365 +1 2.05079553 +1 -5.78116795 +1
H -1.46249664 +1 1.52188042 +1 -2.81840033 +1
H -0.52046044 +1 3.72892314 +1 -3.44640038 +1
H -0.16747856 +1 1.66172251 +1 -4.91111351 +1
N -4.54831654 +1 -0.32155688 +1 -0.21501929 +1
C -4.78058573 +1 -1.79653876 +1 -0.36444004 +1
C -5.13101805 +1 0.18293969 +1 1.07239899 +1
H -4.98037224 +1 0.18289187 +1 -1.01685966 +1
H -4.35340417 +1 -2.14983520 +1 -1.32010827 +1
H -5.85947812 +1 -2.03951007 +1 -0.36255666 +1
H -4.91936511 +1 1.26194663 +1 1.18870839 +1
H -6.22861964 +1 0.04783758 +1 1.09072262 +1
H -3.52667864 +1 -0.12053557 +1 -0.24319793 +1
H -4.30708194 +1 -2.36479378 +1 0.45595537 +1
H -4.69848905 +1 -0.34636995 +1 1.94142238 +1
N -1.21598332 +1 -5.77921423 +1 -0.46794712 +1
C -0.45178568 +1 -4.83469718 +1 -1.34900748 +1
C -1.75280472 +1 -5.07019379 +1 0.74057213 +1
H -1.99960502 +1 -6.20239294 +1 -1.00655589 +1
H -0.07658732 +1 -5.37296727 +1 -2.23788604 +1
H -1.08732998 +1 -3.99981570 +1 -1.69396034 +1
H -2.31607208 +1 -5.77554841 +1 1.37883399 +1
H -2.43852291 +1 -4.25319141 +1 0.45202056 +1
H -0.59506752 +1 -6.55927352 +1 -0.16989841 +1
H 0.41479793 +1 -4.39842595 +1 -0.81853296 +1
H -0.93289594 +1 -4.64423383 +1 1.34839480 +1
Tv 6.68209662 +1 -1.78582946 +1 3.90116597 +1
Tv 2.72377024 +1 -2.98797165 +1 -5.96553588 +1
Tv 6.05540544 +1 13.10205741 +1 -3.93121050 +1