SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:22:42 2021
No. of days remaining = 365
Empirical Formula: N16 O32 K16 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium nitrite (KNO2) (ICSD 1906878)
h=-88.4 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1257.37032 KCAL/MOL = -5260.83742 KJ/MOL
H.o.F. per unit cell = -78.58565 KCAL, for 16 unit cells, unit cell = N1 O2 K1
TOTAL ENERGY = -12524.09068 EV
ELECTRONIC ENERGY = -18187309.56397 EV
CORE-CORE REPULSION = 18174785.47328 EV
VOLUME OF UNIT CELL = 326.184 CUBIC ANGSTROMS
DENSITY = 1.733 GRAMS/CC
A = 7.236 ANGSTROMS
B = 10.011 ANGSTROMS
C = 4.733 ANGSTROMS
ALPHA = 89.972 DEGREES
BETA = 107.950 DEGREES
GAMMA = 90.059 DEGREES
VOLUME OF CLUSTER = 1304.73643 ANGSTROMS**3 = 785.730 CM**3/MOLE
GRADIENT NORM = 4.98325 = 0.62291 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.552981 EV
HOMO LUMO ENERGIES (EV) = -9.553 0.528
MOLECULAR WEIGHT = 1361.6608
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.18 GPa
Tv( 66) Pressure: 0.08 GPa
Tv( 67) Pressure: -0.04 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 44.566 SECONDS
COMPUTATION TIME = 43.321 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium nitrite (KNO2) (ICSD 1906878)
h=-88.4 hr=dean
N 0.02421516 +1 0.13925005 +1 -0.38272261 +1
N -3.69488746 +1 -2.88678211 +1 1.26466071 +1
N -0.20915454 +1 -4.47699551 +1 -1.44125593 +1
N -4.04398624 +1 -6.41389792 +1 1.24845643 +1
O 0.82038145 +1 1.07348144 +1 -0.24869231 +1
O -2.98954565 +1 -2.82185300 +1 0.25402856 +1
O -0.99984178 +1 -5.41409461 +1 -1.58610887 +1
O -4.75738612 +1 -6.46591870 +1 2.25450291 +1
O -3.10216195 +1 -2.76194924 +1 2.34931268 +1
O -0.52580065 +1 0.04966736 +1 -1.49182579 +1
O -4.63198735 +1 -6.52626257 +1 0.15978884 +1
O 0.31784988 +1 -4.37962911 +1 -0.32106528 +1
K -6.81823449 +1 -2.78271671 +1 1.31014570 +1
K -0.38079337 +1 -2.24526657 +1 1.58483974 +1
K -0.91397971 +1 -6.50440478 +1 1.18150205 +1
K 0.17730989 +1 -2.07155412 +1 -3.40638317 +1
N -2.39334531 +1 6.31664530 +1 2.43920762 +1
N -6.11668156 +1 3.32189919 +1 4.08645040 +1
N -2.62345108 +1 1.68633184 +1 1.38022336 +1
N -6.44709105 +1 -0.23763128 +1 4.06336359 +1
O -1.60208496 +1 7.25429247 +1 2.57846911 +1
O -5.40381073 +1 3.37184370 +1 3.07919915 +1
O -3.42572063 +1 0.75884715 +1 1.23805080 +1
O -7.15631812 +1 -0.29278995 +1 5.07190690 +1
O -5.52831996 +1 3.44088609 +1 5.17350508 +1
O -2.93534055 +1 6.22487608 +1 1.32598296 +1
O -7.03778434 +1 -0.35237472 +1 2.97693497 +1
O -2.08453234 +1 1.77153260 +1 2.49603633 +1
K -9.25339562 +1 3.41704470 +1 4.14133783 +1
K -2.79133618 +1 3.91608640 +1 4.40210744 +1
K -3.33571275 +1 -0.32927015 +1 4.01062607 +1
K -2.22634227 +1 4.09251840 +1 -0.59065096 +1
N 3.04196068 +1 -1.75578094 +1 2.71392928 +1
N -0.67432219 +1 -4.78147042 +1 4.35628282 +1
N 2.81398445 +1 -6.37186653 +1 1.65178649 +1
N -1.01467042 +1 -8.31018311 +1 4.33685815 +1
O 3.84238153 +1 -0.82722163 +1 2.86002774 +1
O 0.02356511 +1 -4.72263004 +1 3.34020745 +1
O 2.02498808 +1 -7.31068388 +1 1.51265336 +1
O -1.72882046 +1 -8.36375909 +1 5.34285863 +1
O -0.07280833 +1 -4.65877973 +1 5.43632883 +1
O 2.50893194 +1 -1.84256613 +1 1.59567150 +1
O -1.60096191 +1 -8.43220634 +1 3.24921686 +1
O 3.35037025 +1 -6.27427489 +1 2.76788724 +1
K -3.78486672 +1 -4.68658251 +1 4.40430443 +1
K 2.64116322 +1 -4.15411500 +1 4.68055758 +1
K 2.12984638 +1 -8.40595146 +1 4.27638804 +1
K 3.20541690 +1 -3.98308098 +1 -0.31294701 +1
N 0.62598601 +1 4.41417245 +1 5.53731646 +1
N -3.09365022 +1 1.42897628 +1 7.17526056 +1
N 0.39861089 +1 -0.20994797 +1 4.47590450 +1
N -3.42102398 +1 -2.12738889 +1 7.15242831 +1
O 1.41941042 +1 5.34802926 +1 5.68918315 +1
O -2.38908871 +1 1.47384313 +1 6.16281552 +1
O -0.40180488 +1 -1.13872318 +1 4.33446810 +1
O -4.13007667 +1 -2.18608078 +1 8.16111820 +1
O -2.49595971 +1 1.54479325 +1 8.25799227 +1
O 0.10345373 +1 4.32303889 +1 4.41476665 +1
O -4.00992244 +1 -2.25504287 +1 6.06620210 +1
O 0.94260138 +1 -0.12708533 +1 5.58968984 +1
K -6.21774977 +1 1.50608776 +1 7.23614372 +1
K 0.23191323 +1 2.00637700 +1 7.50026270 +1
K -0.29753843 +1 -2.23016756 +1 7.10797017 +1
K 0.80055704 +1 2.17628853 +1 2.50342815 +1
Tv -4.91574325 +1 12.39622887 +1 5.62082982 +1
Tv 7.55062671 +1 4.94586687 +1 -4.33072452 +1
Tv 6.05724527 +1 -3.81300395 +1 6.19540284 +1