SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:18:29 2021
No. of days remaining = 364
Empirical Formula: Sn16 Br32 = 48 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin (ii) bromide (SnBr2)
h=-58.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1152.22106 KCAL/MOL = -4820.89293 KJ/MOL
H.o.F. per unit cell = -72.01382 KCAL, for 16 unit cells, unit cell = Sn1 Br2
TOTAL ENERGY = -8609.11467 EV
ELECTRONIC ENERGY = -19943691.33435 EV
CORE-CORE REPULSION = 19935082.21967 EV
VOLUME OF UNIT CELL = 366.261 CUBIC ANGSTROMS
DENSITY = 5.051 GRAMS/CC
A = 12.386 ANGSTROMS
B = 11.324 ANGSTROMS
C = 2.686 ANGSTROMS
ALPHA = 89.908 DEGREES
BETA = 102.166 DEGREES
GAMMA = 84.157 DEGREES
VOLUME OF CLUSTER = 1465.04395 ANGSTROMS**3 = 882.269 CM**3/MOLE
GRADIENT NORM = 34.60196 = 4.99436 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 8.194606 EV
HOMO LUMO ENERGIES (EV) = -8.195 -2.047
MOLECULAR WEIGHT = 4455.9680
Pressure required to constrain translation vectors
Tv( 49) Pressure: -0.15 GPa
Tv( 50) Pressure: 0.04 GPa
Tv( 51) Pressure: -0.04 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 11 MINUTES AND 23.573 SECONDS
COMPUTATION TIME = 11 MINUTES AND 7.248 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tin (ii) bromide (SnBr2)
h=-58.2 hr=crc
Sn 1.13327702 +1 -0.19214561 +1 1.02761992 +1
Sn -3.20080351 +1 -3.14159039 +1 4.09931854 +1
Sn 1.39063708 +1 -7.13705884 +1 -1.53105882 +1
Sn -1.95726937 +1 -7.18324122 +1 3.71192007 +1
Br 3.11604873 +1 -4.45905979 +1 0.29304353 +1
Br -0.90144636 +1 -9.40356822 +1 3.38431480 +1
Br 1.34774598 +1 -2.17128465 +1 -2.04966150 +1
Br -1.99187060 +1 -1.17923077 +1 3.09179558 +1
Br 2.34154315 +1 3.53341047 +1 0.01773397 +1
Br -0.36662752 +1 -5.60020820 +1 2.65444242 +1
Br -3.24295781 +1 2.58442784 +1 0.45124452 +1
Br -3.96790887 +1 -6.90375508 +1 5.13753061 +1
Sn 6.98264485 +1 1.90428219 +1 -9.25332720 +1
Sn 5.12132894 +1 -0.47723541 +1 -4.59645455 +1
Sn 10.12224962 +1 -3.25612500 +1 -10.99458717 +1
Sn 5.62788023 +1 -5.06568521 +1 -4.68662085 +1
Br 11.43899576 +1 -0.38057839 +1 -8.87863406 +1
Br 9.21933868 +1 -5.52977251 +1 -3.71446426 +1
Br 9.07644049 +1 1.87175260 +1 -10.63053623 +1
Br 3.12549848 +1 1.64753971 +1 -6.82715679 +1
Br 9.56609551 +1 7.48199652 +1 -11.61968334 +1
Br 7.16211420 +1 -3.44241060 +1 -5.74492590 +1
Br 6.59918710 +1 5.57595672 +1 -9.48471223 +1
Br 3.70094278 +1 -4.38261459 +1 -3.31648297 +1
Sn 2.66339142 +1 0.01182173 +1 3.27932029 +1
Sn -1.78769469 +1 -2.94633865 +1 6.32560491 +1
Sn 2.92198141 +1 -6.91644905 +1 0.61750617 +1
Sn -0.49061252 +1 -6.95457906 +1 6.00120712 +1
Br 3.00315385 +1 -4.58474962 +1 3.57449280 +1
Br -1.54144512 +1 -9.01284768 +1 6.93619867 +1
Br 0.71888114 +1 -2.52025940 +1 1.67251374 +1
Br -2.40155700 +1 -0.56532493 +1 6.58302515 +1
Br 3.17041499 +1 0.36259764 +1 -0.21358383 +1
Br 0.35085174 +1 -3.32647337 +1 5.14156370 +1
Br -0.39755168 +1 1.63935078 +1 1.98295031 +1
Br -3.16103476 +1 -4.57163747 +1 7.58634165 +1
Sn 8.40959471 +1 2.19107986 +1 -6.94193320 +1
Sn 6.65042990 +1 -0.25679224 +1 -2.34442511 +1
Sn 11.60629400 +1 -2.91927788 +1 -8.73095529 +1
Sn 7.17279946 +1 -4.85249842 +1 -2.44654742 +1
Br 11.44837610 +1 -1.10624312 +1 -5.56081777 +1
Br 8.98844816 +1 -6.98621498 +1 -0.06898549 +1
Br 8.46953689 +1 -0.28595213 +1 -6.92865462 +1
Br 3.13931931 +1 0.36727959 +1 -3.39445636 +1
Br 9.59945341 +1 4.06371018 +1 -8.04097496 +1
Br 8.53111591 +1 -1.13104082 +1 -3.66393596 +1
Br 6.30596573 +1 2.89522867 +1 -5.81864697 +1
Br 5.25369812 +1 -2.04725505 +1 -1.36876226 +1
Tv 15.88865276 +1 7.43522094 +1 -17.49046401 +1
Tv -2.70407988 +1 10.98150384 +1 0.57913544 +1
Tv 2.93003600 +1 0.49436154 +1 4.47521955 +1