SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:34:38 2021
No. of days remaining = 365
Empirical Formula: O48 K16 Cl16 = 80 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium chlorate (KClO3) (ICSD 26409)
h=-95.1 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2069.39816 KCAL/MOL = -8658.36189 KJ/MOL
H.o.F. per unit cell = -129.33738 KCAL, for 16 unit cells, unit cell = O3 K1 Cl1
TOTAL ENERGY = -18532.88494 EV
ELECTRONIC ENERGY = -44634141.26696 EV
CORE-CORE REPULSION = 44615608.38202 EV
VOLUME OF UNIT CELL = 161.612 CUBIC ANGSTROMS
DENSITY = 2.518 GRAMS/CC
A = 7.304 ANGSTROMS
B = 5.682 ANGSTROMS
C = 3.987 ANGSTROMS
ALPHA = 88.293 DEGREES
BETA = 101.797 DEGREES
GAMMA = 87.136 DEGREES
VOLUME OF CLUSTER = 1292.89951 ANGSTROMS**3 = 778.602 CM**3/MOLE
GRADIENT NORM = 4.94626 = 0.55301 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 8.551553 EV
HOMO LUMO ENERGIES (EV) = -8.552 1.776
MOLECULAR WEIGHT = 1960.7920
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.01 GPa
Tv( 82) Pressure: 0.01 GPa
Tv( 83) Pressure: 0.01 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 8 MINUTES AND 56.898 SECONDS
COMPUTATION TIME = 8 MINUTES AND 49.263 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium chlorate (KClO3) (ICSD 26409)
h=-95.1 hr=dean
K 0.23937083 +1 0.35448312 +1 -0.40890420 +1
K 1.23713541 +1 2.97147979 +1 -3.37760057 +1
Cl 2.68157619 +1 3.63907374 +1 0.24291402 +1
Cl -3.11939879 +1 1.73100049 +1 -0.22102410 +1
O 1.99807081 +1 4.00165981 +1 -1.05159706 +1
O -3.66869673 +1 2.15493991 +1 1.12706653 +1
O 4.03134814 +1 3.05812099 +1 -0.12555610 +1
O -1.69874049 +1 2.20812741 +1 -0.09833762 +1
O -3.69064282 +1 2.83094993 +1 -1.09770614 +1
O 1.95502881 +1 2.38594818 +1 0.63974656 +1
K -5.14527990 +1 -4.21529049 +1 1.40641463 +1
K -4.21921550 +1 -1.67424503 +1 -1.53072064 +1
Cl -2.74361865 +1 -1.02307461 +1 1.76689784 +1
Cl -8.58783323 +1 -2.86609564 +1 1.31747897 +1
O -2.44772832 +1 -0.19320364 +1 0.53221130 +1
O -9.66872694 +1 -2.28041889 +1 2.21741797 +1
O -1.78643844 +1 -2.18158235 +1 1.71489810 +1
O -7.48035651 +1 -3.13996590 +1 2.28903080 +1
O -8.07564509 +1 -1.61011669 +1 0.67487513 +1
O -4.02495116 +1 -1.69333748 +1 1.33508036 +1
K 3.72219602 +1 -2.69732788 +1 3.24833280 +1
K 4.33747866 +1 -0.25995873 +1 0.03525741 +1
Cl 5.96124684 +1 0.58671274 +1 3.64060289 +1
Cl 0.26480357 +1 -1.63014080 +1 2.85747159 +1
O 5.28661909 +1 0.85810937 +1 2.31731612 +1
O 0.01047855 +1 -2.42767000 +1 4.12487666 +1
O 7.27605661 +1 -0.10235800 +1 3.33068845 +1
O 1.56307435 +1 -0.95124531 +1 3.23135116 +1
O -0.67971174 +1 -0.46413801 +1 2.93658122 +1
O 5.17748526 +1 -0.59104506 +1 4.13280564 +1
K -1.82417725 +1 -7.40938891 +1 4.86089493 +1
K -1.06714375 +1 -4.89079783 +1 1.82830740 +1
Cl 0.76172219 +1 -4.30184166 +1 4.94189783 +1
Cl -5.25326815 +1 -5.96041398 +1 4.71475187 +1
O 1.42477936 +1 -4.62125671 +1 3.62529478 +1
O -6.35078322 +1 -5.37562604 +1 5.59467199 +1
O 1.41634150 +1 -5.33983337 +1 5.84682502 +1
O -4.19202968 +1 -6.28908070 +1 5.72538510 +1
O -4.67534895 +1 -4.71470678 +1 4.11031386 +1
O -0.60009489 +1 -4.90764191 +1 4.74319777 +1
K 2.22107564 +1 -1.44061965 +1 -3.38106336 +1
K 2.67862472 +1 0.95481563 +1 -6.41114308 +1
Cl 4.67350791 +1 1.60159759 +1 -3.21739754 +1
Cl -1.19210636 +1 -0.30721793 +1 -3.69937029 +1
O 5.28045885 +1 1.39160507 +1 -4.59544852 +1
O -1.29028615 +1 -1.26929314 +1 -2.52969670 +1
O 5.20053941 +1 0.37681242 +1 -2.50122166 +1
O 0.01550837 +1 0.49217275 +1 -3.33876604 +1
O -2.29850064 +1 0.67482450 +1 -3.35937001 +1
O 3.26797945 +1 1.15007002 +1 -3.45640621 +1
K -3.13843473 +1 -6.01703018 +1 -1.58578774 +1
K -2.72993928 +1 -3.55533052 +1 -4.73507380 +1
Cl -0.76727657 +1 -3.06538970 +1 -1.68923319 +1
Cl -6.63703119 +1 -4.99620461 +1 -2.12037557 +1
O -0.21564155 +1 -3.64344925 +1 -2.97205611 +1
O -6.82868870 +1 -5.44628127 +1 -0.68282886 +1
O -0.15698473 +1 -4.05817027 +1 -0.70538976 +1
O -5.35021206 +1 -4.25055836 +1 -2.00233989 +1
O -7.60512008 +1 -3.86251028 +1 -2.36227128 +1
O -2.17756694 +1 -3.55129240 +1 -1.75201025 +1
K 5.25984583 +1 -4.57683085 +1 -0.13646897 +1
K 6.00191723 +1 -2.20757609 +1 -3.01453575 +1
Cl 7.82806477 +1 -1.54536182 +1 0.17690066 +1
Cl 1.72874842 +1 -3.28560648 +1 0.16319998 +1
O 8.50012400 +1 -1.70067217 +1 -1.17913708 +1
O 1.05071821 +1 -2.68956254 +1 1.37616843 +1
O 8.27326915 +1 -2.79777166 +1 0.88247991 +1
O 3.16797505 +1 -2.99149012 +1 0.49038257 +1
O 1.39319947 +1 -2.18397444 +1 -0.83131148 +1
O 6.42022398 +1 -1.94828493 +1 -0.15459916 +1
K 0.09221762 +1 -9.17140059 +1 1.89453986 +1
K 0.78572031 +1 -6.70559620 +1 -1.15205544 +1
Cl 2.44003176 +1 -5.92174899 +1 2.22914456 +1
Cl -3.33092473 +1 -8.12463083 +1 1.29764116 +1
O 3.60395031 +1 -6.61958627 +1 1.54509003 +1
O -3.54562339 +1 -8.51185582 +1 2.74262288 +1
O 1.60641414 +1 -7.10924401 +1 2.58352017 +1
O -1.98072635 +1 -7.47161828 +1 1.39443965 +1
O -4.18436137 +1 -6.90122575 +1 1.03231717 +1
O 1.76799625 +1 -5.27760084 +1 1.02901312 +1
Tv -10.94035574 +1 -9.08944934 +1 3.32791965 +1
Tv 6.52764706 +1 -6.24599711 +1 6.89186632 +1
Tv 3.38561990 +1 -3.72043447 +1 -6.18682184 +1