SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:36:52 2021
No. of days remaining = 365
Empirical Formula: O36 Br12 K12 = 60 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium bromate (KBrO3) (ICSD 47173)
h=-86.1 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -629.10696 KCAL/MOL = -2632.18350 KJ/MOL
H.o.F. per unit cell = -52.42558 KCAL, for 12 unit cells, unit cell = O3 Br1 K1
TOTAL ENERGY = -13330.58348 EV
ELECTRONIC ENERGY = -39368179.08691 EV
CORE-CORE REPULSION = 39354848.50343 EV
VOLUME OF UNIT CELL = 222.107 CUBIC ANGSTROMS
DENSITY = 3.746 GRAMS/CC
A = 7.289 ANGSTROMS
B = 6.310 ANGSTROMS
C = 5.792 ANGSTROMS
ALPHA = 122.656 DEGREES
BETA = 96.556 DEGREES
GAMMA = 90.310 DEGREES
VOLUME OF CLUSTER = 888.42731 ANGSTROMS**3 = 535.023 CM**3/MOLE
GRADIENT NORM = 5.45797 = 0.70462 PER ATOM
NO. OF FILLED LEVELS = 156
IONIZATION POTENTIAL = 5.332023 EV
HOMO LUMO ENERGIES (EV) = -5.332 1.130
MOLECULAR WEIGHT = 2004.0060
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.01 GPa
Tv( 62) Pressure: 0.18 GPa
Tv( 63) Pressure: 0.02 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 12 MINUTES AND 57.496 SECONDS
COMPUTATION TIME = 12 MINUTES AND 45.989 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium bromate (KBrO3) (ICSD 47173)
h=-86.1 hr=dean
Br 0.11839672 +1 0.17736462 +1 0.35548407 +1
Br 0.37371504 +1 -4.80431642 +1 -0.38826101 +1
Br -3.65595927 +1 0.00462491 +1 0.30636185 +1
K -1.80081013 +1 1.82608594 +1 -2.34732215 +1
K -1.61061429 +1 -2.08563678 +1 -1.96637355 +1
K -1.61303607 +1 -2.71463222 +1 1.88988433 +1
O -3.54969687 +1 -0.17288361 +1 -1.41610145 +1
O -3.70464372 +1 1.73389052 +1 0.40166474 +1
O -5.38050845 +1 -0.34736431 +1 0.36225598 +1
O 0.22841898 +1 -0.00187335 +1 -1.36654132 +1
O 0.06261284 +1 1.90615391 +1 0.44695822 +1
O -1.60538224 +1 -0.18023948 +1 0.40771818 +1
O 0.42237469 +1 -4.78688620 +1 -2.11861299 +1
O 0.36462209 +1 -3.09285510 +1 -0.10108483 +1
O -1.36061165 +1 -4.98812089 +1 -0.14131876 +1
Br -0.13736215 +1 4.49896431 +1 4.92745773 +1
Br 0.11667998 +1 -0.47982840 +1 4.18451085 +1
Br -3.91049244 +1 4.32922220 +1 4.87733003 +1
K -2.05770696 +1 6.15166722 +1 2.22159208 +1
K -1.87452549 +1 2.24381027 +1 2.59849460 +1
K -1.87154893 +1 1.61192103 +1 6.46089216 +1
O -3.80801365 +1 4.15232667 +1 3.15302143 +1
O -3.96072373 +1 6.05618160 +1 4.97186456 +1
O -5.63589583 +1 3.97615684 +1 4.93435340 +1
O -0.03076914 +1 4.31866903 +1 3.20312065 +1
O -0.18712534 +1 6.22573045 +1 5.01677781 +1
O -1.86202542 +1 4.14210236 +1 4.98281060 +1
O 0.16670963 +1 -0.46830357 +1 2.45277982 +1
O 0.10548402 +1 1.23333028 +1 4.46396139 +1
O -1.61727142 +1 -0.66572587 +1 4.42946021 +1
Br 3.96215703 +1 -0.10099117 +1 -4.57279779 +1
Br 4.14651079 +1 -3.98052786 +1 -4.16530053 +1
Br 0.18663065 +1 -0.26902234 +1 -4.61888194 +1
K 1.97477650 +1 2.61522401 +1 -6.15673844 +1
K 2.22815368 +1 -2.32537899 +1 -6.87037493 +1
K 2.15981957 +1 -1.92433459 +1 -1.91695210 +1
O 0.23074291 +1 -0.25680955 +1 -6.34950768 +1
O 0.18378328 +1 1.44377981 +1 -4.33717557 +1
O -1.54764138 +1 -0.44312441 +1 -4.36717688 +1
O 4.01203705 +1 -0.09310111 +1 -6.30426380 +1
O 3.95592243 +1 1.61194098 +1 -4.29411528 +1
O 2.22688500 +1 -0.27917969 +1 -4.33034746 +1
O 4.25339393 +1 -4.15955607 +1 -5.88729693 +1
O 4.09108514 +1 -2.25226109 +1 -4.06981920 +1
O 2.42187984 +1 -4.33851210 +1 -4.11036306 +1
Br 3.70680157 +1 4.22403274 +1 0.00127953 +1
Br 3.89147007 +1 0.33951021 +1 0.40560520 +1
Br -0.06851712 +1 4.06098293 +1 -0.04871949 +1
K 1.72240914 +1 6.93921268 +1 -1.58294329 +1
K 1.97356790 +1 1.99832791 +1 -2.29697866 +1
K 1.90568637 +1 2.40690979 +1 2.65179755 +1
O -0.02133543 +1 4.06900157 +1 -1.77996792 +1
O -0.07390588 +1 5.77418756 +1 0.22837167 +1
O -1.80407871 +1 3.88536637 +1 0.19732792 +1
O 3.75256981 +1 4.22840709 +1 -1.73070071 +1
O 3.70420449 +1 5.93560322 +1 0.27900905 +1
O 1.97140126 +1 4.05085421 +1 0.24990197 +1
O 3.99698261 +1 0.15642212 +1 -1.31672175 +1
O 3.83600943 +1 2.06822365 +1 0.49314336 +1
O 2.16620458 +1 -0.01340031 +1 0.46513849 +1
Tv 3.95896031 +1 -4.36233482 +1 4.29201425 +1
Tv -0.51421081 +1 8.66300370 +1 9.16345493 +1
Tv 7.61928770 +1 0.55694784 +1 -8.70802291 +1