SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:26:01 2021
No. of days remaining = 365
Empirical Formula: N24 O48 K24 = 96 atoms
MERS=(2,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium nitrite (KNO2) (ICSD 86117)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1883.70594 KCAL/MOL = -7881.42564 KJ/MOL
H.o.F. per unit cell = -78.48775 KCAL, for 24 unit cells, unit cell = N1 O2 K1
TOTAL ENERGY = -18786.05304 EV
ELECTRONIC ENERGY = -31679230.19864 EV
CORE-CORE REPULSION = 31660444.14560 EV
VOLUME OF UNIT CELL = 327.874 CUBIC ANGSTROMS
DENSITY = 1.724 GRAMS/CC
A = 7.236 ANGSTROMS
B = 10.008 ANGSTROMS
C = 4.755 ANGSTROMS
ALPHA = 89.826 DEGREES
BETA = 107.777 DEGREES
GAMMA = 90.086 DEGREES
VOLUME OF CLUSTER = 1967.24506 ANGSTROMS**3 = 1184.702 CM**3/MOLE
GRADIENT NORM = 4.55314 = 0.46470 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 9.539771 EV
HOMO LUMO ENERGIES (EV) = -9.540 0.550
MOLECULAR WEIGHT = 2042.4912
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.06 GPa
Tv( 98) Pressure: 0.07 GPa
Tv( 99) Pressure: -0.01 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 3 MINUTES AND 10.199 SECONDS
COMPUTATION TIME = 3 MINUTES AND 7.170 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium nitrite (KNO2) (ICSD 86117)
K -0.13717256 +1 0.04707518 +1 -0.21347545 +1
K -4.89279650 +1 0.40225192 +1 1.40742090 +1
K -2.83922228 +1 -3.28419927 +1 0.61330307 +1
K 1.93491188 +1 -3.65509034 +1 -1.02765500 +1
N 2.14107885 +1 0.61969388 +1 -2.65518354 +1
N -2.67855609 +1 1.52741642 +1 -1.37447658 +1
N -5.82422655 +1 -1.87673222 +1 -1.25830645 +1
N -1.00174385 +1 -2.78859078 +1 -2.49608547 +1
O 2.34561974 +1 0.77762854 +1 -1.43981378 +1
O -2.93240455 +1 1.35795538 +1 -2.57910254 +1
O -6.01504978 +1 -2.03336052 +1 -2.47679857 +1
O -0.74421592 +1 -2.62899909 +1 -1.29146952 +1
O 1.03515018 +1 0.16386444 +1 -2.96055212 +1
O -3.54319371 +1 2.11584333 +1 -0.71939886 +1
O -4.72274655 +1 -1.42094557 +1 -0.94003034 +1
O -0.13184369 +1 -3.35822873 +1 -3.16176706 +1
K 0.36320170 +1 7.21971260 +1 0.51473220 +1
K -4.39855735 +1 7.59739891 +1 2.13723188 +1
K -2.35050111 +1 3.88010046 +1 1.36788958 +1
K 2.43050379 +1 3.49400362 +1 -0.27498293 +1
N 2.64720696 +1 7.80020220 +1 -1.92016995 +1
N -2.18820544 +1 8.71262807 +1 -0.64467893 +1
N -5.31766958 +1 5.24717813 +1 -0.50004191 +1
N -0.50374668 +1 4.37061012 +1 -1.74725663 +1
O 2.84531059 +1 7.97207899 +1 -0.70566920 +1
O -2.43432968 +1 8.54933023 +1 -1.85116388 +1
O -5.51593507 +1 5.10284854 +1 -1.71871697 +1
O -0.24202291 +1 4.53603636 +1 -0.54439103 +1
O 1.54403523 +1 7.33783786 +1 -2.22585594 +1
O -3.06297308 +1 9.28752364 +1 0.01027920 +1
O -4.22156194 +1 5.71793723 +1 -0.18478562 +1
O 0.35924880 +1 3.78801882 +1 -2.41097602 +1
K 0.58200128 +1 -1.84411390 +1 4.05130887 +1
K -4.19354577 +1 -1.48138784 +1 5.68773915 +1
K -2.12803109 +1 -5.17154079 +1 4.88041130 +1
K 2.62982566 +1 -5.54102543 +1 3.25608691 +1
N 2.86151294 +1 -1.32491549 +1 1.60223054 +1
N -1.94834265 +1 -0.38463755 +1 2.89535738 +1
N -5.13251528 +1 -3.80181536 +1 3.04297915 +1
N -0.30603347 +1 -4.74384725 +1 1.75677109 +1
O 3.04668492 +1 -1.12318753 +1 2.81439681 +1
O -2.22001004 +1 -0.60814383 +1 1.70374762 +1
O -5.31392460 +1 -4.01206465 +1 1.83196375 +1
O -0.04102937 +1 -4.52758288 +1 2.95080146 +1
O 1.76973125 +1 -1.81170785 +1 1.29621198 +1
O -2.80667278 +1 0.22500345 +1 3.53929546 +1
O -4.04098350 +1 -3.31305072 +1 3.34856418 +1
O 0.55778574 +1 -5.34667932 +1 1.11292990 +1
K 1.08444080 +1 5.33540464 +1 4.78441300 +1
K -3.70182476 +1 5.71409760 +1 6.42088993 +1
K -1.63788347 +1 1.99615139 +1 5.63245804 +1
K 3.12257772 +1 1.60793968 +1 4.01035949 +1
N 3.36748496 +1 5.85586506 +1 2.33929296 +1
N -1.46039037 +1 6.79513249 +1 3.62697368 +1
N -4.63318164 +1 3.32207262 +1 3.80414725 +1
N 0.19028684 +1 2.42772131 +1 2.50783244 +1
O 3.54740006 +1 6.07262187 +1 3.54964664 +1
O -1.72467674 +1 6.57903162 +1 2.43283895 +1
O -4.81694597 +1 3.12388562 +1 2.59157002 +1
O 0.46031251 +1 2.64942117 +1 3.69974779 +1
O 2.27809615 +1 5.36255736 +1 2.03507539 +1
O -2.32843851 +1 7.39084588 +1 4.27214599 +1
O -3.54795420 +1 3.82381090 +1 4.11104421 +1
O 1.04458139 +1 1.80834751 +1 1.86698278 +1
K 1.27435768 +1 -3.79942299 +1 8.35680205 +1
K -3.49239768 +1 -3.43604940 +1 9.96343738 +1
K -1.42508709 +1 -7.13183049 +1 9.16140944 +1
K 3.33526943 +1 -7.48919287 +1 7.54331394 +1
N 3.56081757 +1 -3.22385005 +1 5.91667083 +1
N -1.25065320 +1 -2.31085450 +1 7.16608357 +1
N -4.41711131 +1 -5.71637150 +1 7.31534625 +1
N 0.41160410 +1 -6.63392733 +1 6.04525130 +1
O 3.75062919 +1 -3.06128377 +1 7.13461564 +1
O -1.51590729 +1 -2.49593231 +1 5.96648748 +1
O -4.60696761 +1 -5.90350503 +1 6.10148015 +1
O 0.66540725 +1 -6.45515563 +1 7.24787014 +1
O 2.46489523 +1 -3.69296649 +1 5.59978376 +1
O -2.11434360 +1 -1.72446197 +1 7.82470157 +1
O -3.31782009 +1 -5.24688159 +1 7.62294810 +1
O 1.27823105 +1 -7.22426719 +1 5.39353820 +1
K 1.77348973 +1 3.37884294 +1 9.08368691 +1
K -2.99996280 +1 3.75779777 +1 10.69434081 +1
K -0.93451003 +1 0.03600610 +1 9.91009619 +1
K 3.82874143 +1 -0.34386224 +1 8.29323801 +1
N 4.06822173 +1 3.95632549 +1 6.65383719 +1
N -0.76117969 +1 4.87348686 +1 7.89802097 +1
N -3.91315199 +1 1.40755066 +1 8.07617275 +1
N 0.90574384 +1 0.53226439 +1 6.79475780 +1
O 4.25159690 +1 4.13562731 +1 7.87019745 +1
O -1.01998203 +1 4.69548263 +1 6.69649982 +1
O -4.10900347 +1 1.23108300 +1 6.86196336 +1
O 1.16893383 +1 0.71457423 +1 7.99497323 +1
O 2.97457720 +1 3.48076686 +1 6.33789608 +1
O -1.63388173 +1 5.44612819 +1 8.55802597 +1
O -2.81977163 +1 1.89267231 +1 8.38125233 +1
O 1.76022703 +1 -0.07367711 +1 6.14156042 +1
Tv 0.96566661 +1 14.36506740 +1 1.46291219 +1
Tv 9.83233851 +1 -0.49284582 +1 -1.79925171 +1
Tv 2.10194480 +1 -5.83675178 +1 12.84476954 +1