SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:25:39 2021
No. of days remaining = 365
Empirical Formula: C8 O24 K16 = 48 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium carbonate (K2CO3) (ICSD 1816695)
h=-275.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1973.79666 KCAL/MOL = -8258.36524 KJ/MOL
H.o.F. per unit cell = -246.72458 KCAL, for 8 unit cells, unit cell = C1 O3 K2
TOTAL ENERGY = -8207.07037 EV
ELECTRONIC ENERGY = -12278840.76520 EV
CORE-CORE REPULSION = 12270633.69483 EV
VOLUME OF UNIT CELL = 433.495 CUBIC ANGSTROMS
DENSITY = 2.118 GRAMS/CC
A = 7.198 ANGSTROMS
B = 10.208 ANGSTROMS
C = 5.900 ANGSTROMS
ALPHA = 89.952 DEGREES
BETA = 90.623 DEGREES
GAMMA = 89.853 DEGREES
VOLUME OF CLUSTER = 866.99077 ANGSTROMS**3 = 522.114 CM**3/MOLE
GRADIENT NORM = 4.88575 = 0.70520 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 10.762669 EV
HOMO LUMO ENERGIES (EV) = -10.763 1.104
MOLECULAR WEIGHT = 1105.6464
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.00 GPa
Tv( 50) Pressure: 0.02 GPa
Tv( 51) Pressure: -0.00 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 1 MINUTE AND 32.078 SECONDS
COMPUTATION TIME = 1 MINUTE AND 30.583 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium carbonate (K2CO3) (ICSD 1816695)
h=-275.1 hr=crc
O 0.05449812 +1 0.36122130 +1 -0.11472492 +1
O -2.07844483 +1 0.54077180 +1 0.43101458 +1
O -2.27088815 +1 -1.55255825 +1 -3.23059447 +1
O -0.13095692 +1 -1.73283749 +1 -3.74953868 +1
O -2.90910177 +1 -1.72862585 +1 4.53727730 +1
O -5.06222662 +1 -1.60469825 +1 5.01325517 +1
O -5.25456821 +1 -3.69976004 +1 1.38590611 +1
O -3.10563723 +1 -3.80687609 +1 0.88495105 +1
O -0.68123275 +1 -0.52139813 +1 1.77130956 +1
O -1.50251836 +1 -0.63477044 +1 -5.08637647 +1
O -3.68479258 +1 -2.65337157 +1 6.38620733 +1
O -4.50485387 +1 -2.76527543 +1 -0.46891798 +1
C -0.90128938 +1 0.12702054 +1 0.69524306 +1
C -1.30174492 +1 -1.30588122 +1 -4.02209825 +1
C -3.88563608 +1 -1.99515701 +1 5.31312059 +1
C -4.28829952 +1 -3.42274393 +1 0.60188122 +1
K -0.84421568 +1 1.79649360 +1 -2.27623848 +1
K -1.36088541 +1 -2.99159275 +1 -1.07325377 +1
K -3.83046379 +1 -0.30446898 +1 2.36621794 +1
K -4.34127290 +1 -5.08689338 +1 3.56940204 +1
K -1.16442896 +1 -3.09322834 +1 2.77528061 +1
K -0.68407781 +1 0.01056756 +1 4.53902981 +1
K -4.01740432 +1 -0.20097896 +1 -1.47547428 +1
K -3.53888383 +1 2.91310526 +1 0.25845404 +1
O 5.88799405 +1 -0.41060432 +1 -0.47393117 +1
O 3.74449425 +1 -0.29177079 +1 0.04878573 +1
O 3.56694416 +1 -2.38258417 +1 -3.60937379 +1
O 5.71729251 +1 -2.49541887 +1 -4.10183883 +1
O 2.92252789 +1 -2.55582967 +1 4.15976106 +1
O 0.78055561 +1 -2.36987363 +1 4.67175257 +1
O 0.59731260 +1 -4.47812003 +1 1.04116223 +1
O 2.72917963 +1 -4.63721130 +1 0.48584139 +1
O 5.15566569 +1 -1.32548680 +1 1.39766699 +1
O 4.32595716 +1 -1.44729361 +1 -5.46083866 +1
O 2.14493944 +1 -3.47596968 +1 6.01110134 +1
O 1.31519089 +1 -3.58990558 +1 -0.84935060 +1
C 4.93060574 +1 -0.67746553 +1 0.32285424 +1
C 4.53609283 +1 -2.10980357 +1 -4.39116543 +1
C 1.94928174 +1 -2.80068095 +1 4.94706368 +1
C 1.54637429 +1 -4.23543828 +1 0.22573683 +1
K 4.98719168 +1 0.98338026 +1 -2.65156440 +1
K 4.47734915 +1 -3.80393204 +1 -1.44492505 +1
K 2.00040239 +1 -1.11101819 +1 1.99994250 +1
K 1.48847876 +1 -5.90020286 +1 3.20358931 +1
K 4.66306687 +1 -3.90078517 +1 2.39415056 +1
K 5.14875226 +1 -0.80681995 +1 4.17485274 +1
K 1.81403966 +1 -1.01666811 +1 -1.84998336 +1
K 2.29636019 +1 2.09338668 +1 -0.10706493 +1
Tv 0.97308849 +1 6.20838801 +1 3.50921662 +1
Tv 0.15088121 +1 5.02773610 +1 -8.88316185 +1
Tv 11.67290608 +1 -1.57881183 +1 -0.70666858 +1