SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:00:36 2021
No. of days remaining = 365
Empirical Formula: Sr12 Br24 = 36 atoms
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium bromide (SrBr2)
h=-171.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1939.63041 KCAL/MOL = -8115.41364 KJ/MOL
H.o.F. per unit cell = -161.63587 KCAL, for 12 unit cells, unit cell = Sr1 Br2
TOTAL ENERGY = -5620.57413 EV
ELECTRONIC ENERGY = -12196537.11523 EV
CORE-CORE REPULSION = 12190916.54110 EV
VOLUME OF UNIT CELL = 359.903 CUBIC ANGSTROMS
DENSITY = 4.566 GRAMS/CC
A = 7.127 ANGSTROMS
B = 4.285 ANGSTROMS
C = 11.785 ANGSTROMS
ALPHA = 89.969 DEGREES
BETA = 90.314 DEGREES
GAMMA = 89.964 DEGREES
VOLUME OF CLUSTER = 1079.70923 ANGSTROMS**3 = 650.216 CM**3/MOLE
GRADIENT NORM = 3.31410 = 0.55235 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 8.930090 EV
HOMO LUMO ENERGIES (EV) = -8.930 1.041
MOLECULAR WEIGHT = 2969.1360
Pressure required to constrain translation vectors
Tv( 37) Pressure: 0.01 GPa
Tv( 38) Pressure: 0.12 GPa
Tv( 39) Pressure: 0.02 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 2 MINUTES AND 50.281 SECONDS
COMPUTATION TIME = 2 MINUTES AND 46.972 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium bromide (SrBr2)
h=-171.5 hr=crc
Sr -0.02499373 +1 0.28644581 +1 -0.19307882 +1
Sr -3.44645784 +1 -2.97742345 +1 0.30162557 +1
Br -2.63236322 +1 -0.39798700 +1 0.24818701 +1
Br -0.71854329 +1 -3.41551220 +1 0.60543258 +1
Sr -2.51950547 +1 3.28687646 +1 -5.37562522 +1
Br -3.33209629 +1 0.71289507 +1 -5.32570869 +1
Br -5.25132703 +1 3.71465139 +1 -5.67560671 +1
Br -1.01687237 +1 2.44790676 +1 1.25947885 +1
Br -0.83450603 +1 1.97007559 +1 -2.21601536 +1
Sr -1.82098191 +1 4.12724488 +1 -0.76338887 +1
Br -3.22123124 +1 4.51144169 +1 -3.04037579 +1
Br 1.38102462 +1 -0.08432308 +1 2.08406031 +1
Sr 3.40912480 +1 -0.83949355 +1 -2.49490819 +1
Sr -0.01020234 +1 -4.10946750 +1 -1.99736620 +1
Br 0.80593448 +1 -1.53325384 +1 -2.04991615 +1
Br 2.71904652 +1 -4.54787539 +1 -1.69726794 +1
Sr 0.91877260 +1 2.15702801 +1 -7.67580247 +1
Br 0.09622399 +1 -0.41307204 +1 -7.62567530 +1
Br -1.81753623 +1 2.59031242 +1 -7.98029395 +1
Br 2.41173722 +1 1.32118226 +1 -1.04837672 +1
Br 2.60270783 +1 0.83757938 +1 -4.52085695 +1
Sr 1.60866356 +1 3.00270856 +1 -3.06571681 +1
Br 0.20828435 +1 3.37995235 +1 -5.34233620 +1
Br 4.81486269 +1 -1.21021086 +1 -0.21467216 +1
Sr 6.83957373 +1 -1.96489653 +1 -4.79482414 +1
Sr 3.42052583 +1 -5.24009525 +1 -4.29576025 +1
Br 4.23580895 +1 -2.66144217 +1 -4.35140579 +1
Br 6.15334363 +1 -5.67878415 +1 -4.00085189 +1
Sr 4.35673963 +1 1.02828943 +1 -9.97219203 +1
Br 3.53739983 +1 -1.54211438 +1 -9.92369929 +1
Br 1.61696077 +1 1.45874930 +1 -10.27647449 +1
Br 5.84764321 +1 0.19400371 +1 -3.34780756 +1
Br 6.03450916 +1 -0.28784841 +1 -6.81836593 +1
Sr 5.04688239 +1 1.88102853 +1 -5.36674595 +1
Br 3.64600923 +1 2.25775449 +1 -7.64117678 +1
Br 8.24532735 +1 -2.34070245 +1 -2.51560822 +1
Tv 4.11883668 +1 4.09580383 +1 4.12983160 +1
Tv 10.30243506 +1 -3.38720796 +1 -6.90164261 +1
Tv 1.80459676 +1 -9.16837766 +1 7.18143655 +1