SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:18:45 2021
No. of days remaining = 365
Empirical Formula: O24 K8 I8 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodate (cubic) (KIO3) (ICSD 28545)
h=-119 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -653.94418 KCAL/MOL = -2736.10245 KJ/MOL
H.o.F. per unit cell = -81.74302 KCAL, for 8 unit cells, unit cell = O3 K1 I1
TOTAL ENERGY = -8909.33640 EV
ELECTRONIC ENERGY = -18097173.32134 EV
CORE-CORE REPULSION = 18088263.98494 EV
VOLUME OF UNIT CELL = 857.782 CUBIC ANGSTROMS
DENSITY = 3.314 GRAMS/CC
A = 9.567 ANGSTROMS
B = 9.537 ANGSTROMS
C = 9.509 ANGSTROMS
ALPHA = 84.918 DEGREES
BETA = 84.781 DEGREES
GAMMA = 84.980 DEGREES
GRADIENT NORM = 4.84690 = 0.76636 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 6.088353 EV
HOMO LUMO ENERGIES (EV) = -6.088 4.348
MOLECULAR WEIGHT = 1712.0080
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.08 GPa
Tv( 42) Pressure: 0.18 GPa
Tv( 43) Pressure: -0.08 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 4 MINUTES AND 12.152 SECONDS
COMPUTATION TIME = 4 MINUTES AND 7.002 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium iodate (cubic) (KIO3) (ICSD 28545)
h=-119 hr=dean
K 0.28865778 +1 0.12495107 +1 0.06310525 +1
K -8.69153262 +1 0.04720253 +1 0.11205967 +1
K -4.92784522 +1 -3.77674876 +1 0.08653392 +1
K -5.57683165 +1 1.72024455 +1 3.28113378 +1
K -5.78528962 +1 1.77751280 +1 -3.31734758 +1
K -1.97748115 +1 3.67742558 +1 -0.04635395 +1
K -2.62535372 +1 -2.06965105 +1 -3.11348955 +1
K -2.71526940 +1 -1.78277990 +1 3.17977542 +1
I 5.03704462 +1 0.17560402 +1 -0.20939562 +1
I -0.85432754 +1 -3.68835831 +1 0.11323664 +1
I -1.00543714 +1 1.60723017 +1 -3.28831838 +1
I -0.93902909 +1 1.96579827 +1 3.40124013 +1
I -3.95630599 +1 0.08642579 +1 -0.14627957 +1
I 2.09671759 +1 3.74164149 +1 -0.01782912 +1
I 2.07941815 +1 -1.96587242 +1 3.17830756 +1
I 2.02495369 +1 -1.82199073 +1 -2.99598589 +1
O 2.40823291 +1 -0.76456930 +1 -1.58199250 +1
O 0.03685992 +1 -2.39363713 +1 1.00301734 +1
O -0.30138206 +1 2.14573598 +1 -1.68950147 +1
O -2.56884330 +1 0.72184794 +1 0.83384858 +1
O 3.47415082 +1 -1.41721530 +1 2.15351017 +1
O -0.09600017 +1 -3.50555372 +1 -1.52020357 +1
O -3.58144542 +1 0.82762906 +1 -1.74817698 +1
O -0.23989740 +1 3.03800956 +1 2.09657664 +1
O 2.99428100 +1 2.29460023 +1 0.58347819 +1
O -3.24590815 +1 -1.57101739 +1 -0.44368894 +1
O -0.57913873 +1 -0.14397768 +1 -3.16551500 +1
O 0.45191550 +1 0.81153263 +1 3.50085067 +1
O -6.58752325 +1 -0.85955986 +1 -1.52641701 +1
O -3.06617457 +1 1.17260446 +1 -5.45825679 +1
O -3.23764544 +1 -5.28576140 +1 -1.57914872 +1
O 0.41921465 +1 -3.04257609 +1 -5.60488039 +1
O -5.52115945 +1 -1.46287758 +1 2.23375631 +1
O -3.02644506 +1 0.28281062 +1 4.90664349 +1
O -0.49905088 +1 -2.74463104 +1 4.72829159 +1
O -3.17518452 +1 -4.40754834 +1 2.23918592 +1
O -6.00040504 +1 2.21054175 +1 0.61843224 +1
O -0.27186000 +1 5.87851888 +1 -0.58983125 +1
O -3.53671405 +1 3.63844912 +1 3.22270638 +1
O -2.61348848 +1 4.37560366 +1 -2.97585868 +1
Tv 6.01391668 +1 3.87598394 +1 6.35091659 +1
Tv 5.89358307 +1 3.64805362 +1 -6.55016136 +1
Tv 6.02111050 +1 -7.35901018 +1 0.09264079 +1