SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:24:08 2021
No. of days remaining = 365
Empirical Formula: N16 O32 K16 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium nitrite (KNO2) (ICSD 36202)
h=-88.4 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1229.66364 KCAL/MOL = -5144.91266 KJ/MOL
H.o.F. per unit cell = -76.85398 KCAL, for 16 unit cells, unit cell = N1 O2 K1
TOTAL ENERGY = -12522.94392 EV
ELECTRONIC ENERGY = -23234235.19372 EV
CORE-CORE REPULSION = 23221712.24980 EV
VOLUME OF UNIT CELL = 158.836 CUBIC ANGSTROMS
DENSITY = 1.779 GRAMS/CC
A = 5.061 ANGSTROMS
B = 5.757 ANGSTROMS
C = 6.005 ANGSTROMS
ALPHA = 89.080 DEGREES
BETA = 113.122 DEGREES
GAMMA = 98.788 DEGREES
VOLUME OF CLUSTER = 1270.69069 ANGSTROMS**3 = 765.227 CM**3/MOLE
GRADIENT NORM = 3.96417 = 0.49552 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.339069 EV
HOMO LUMO ENERGIES (EV) = -9.339 0.504
MOLECULAR WEIGHT = 1361.6608
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: 0.02 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 1 MINUTE AND 28.937 SECONDS
COMPUTATION TIME = 1 MINUTE AND 27.693 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium nitrite (KNO2) (ICSD 36202)
h=-88.4 hr=dean
K -2.09651263 +1 0.88229908 +1 -1.79691802 +1
K -6.24801152 +1 1.14233989 +1 -2.11461766 +1
N -0.72053155 +1 -1.99852871 +1 -0.61713153 +1
N -1.10753588 +1 -1.79081020 +1 3.39169240 +1
O -0.14406612 +1 -1.63391434 +1 -1.64124158 +1
O -0.86075061 +1 -3.23783794 +1 -0.49436733 +1
O 0.09192389 +1 -1.75306469 +1 3.69714515 +1
O -1.65322498 +1 -2.89776310 +1 3.50887542 +1
K -0.83518283 +1 5.38862320 +1 -1.41148811 +1
K -4.96768571 +1 5.78864735 +1 -2.04680719 +1
N -4.10669222 +1 2.85206585 +1 -4.04192038 +1
N -3.91754330 +1 3.17043436 +1 -0.00830900 +1
O -3.39476654 +1 3.23649005 +1 -4.96405956 +1
O -4.13520304 +1 1.60562746 +1 -3.87487281 +1
O -3.21518417 +1 3.43804094 +1 -0.97883214 +1
O -4.14734448 +1 1.95314151 +1 0.18282313 +1
K 2.34307652 +1 -0.20789062 +1 -5.04965845 +1
K -1.92303895 +1 0.83259175 +1 -5.70454515 +1
N 3.80814728 +1 -3.44441227 +1 -4.37692166 +1
N 3.33256778 +1 -2.57975940 +1 -0.19069389 +1
O 3.72374936 +1 -4.67477551 +1 -4.23110988 +1
O 2.81330468 +1 -2.79721782 +1 -4.03605475 +1
O 3.08655652 +1 -3.80628644 +1 -0.07457369 +1
O 2.61128528 +1 -1.82724222 +1 0.45405669 +1
K 3.19960431 +1 4.15226696 +1 -4.67101346 +1
K -0.70436943 +1 5.19528724 +1 -5.49161899 +1
N 1.00635838 +1 1.92614454 +1 -7.28457950 +1
N 0.37592883 +1 2.34177398 +1 -3.72512800 +1
O 1.81722336 +1 1.19030930 +1 -7.84741737 +1
O -0.16107001 +1 1.92517700 +1 -7.70882512 +1
O 0.23903008 +1 1.09558426 +1 -3.63460186 +1
O -0.65663264 +1 2.99005976 +1 -3.58786011 +1
K 1.49921776 +1 0.58232323 +1 2.99704801 +1
K -2.50155440 +1 0.88241320 +1 2.47210541 +1
N 3.17118985 +1 -2.36601341 +1 4.02336281 +1
N 2.58029930 +1 -2.11196815 +1 8.11107917 +1
O 4.05604474 +1 -2.13830561 +1 3.20179636 +1
O 2.85614138 +1 -3.57238450 +1 4.15453213 +1
O 3.80579018 +1 -2.08276398 +1 8.24651632 +1
O 2.04724721 +1 -3.22161976 +1 8.29216678 +1
K 2.83562808 +1 5.03521322 +1 3.30920003 +1
K -1.24292458 +1 5.58157237 +1 2.63416259 +1
N -0.23821345 +1 2.54652127 +1 0.54138086 +1
N -0.32655630 +1 2.93855172 +1 4.65846953 +1
O 0.36709356 +1 2.87943016 +1 -0.47831341 +1
O -0.31179731 +1 1.31161827 +1 0.73725760 +1
O 0.33396303 +1 3.20853602 +1 3.65598431 +1
O -0.43275679 +1 1.72267762 +1 4.92867847 +1
K 6.13379635 +1 -0.39711649 +1 -0.23572981 +1
K 1.88240865 +1 0.46682065 +1 -1.21766812 +1
N 7.46302229 +1 -3.72408663 +1 0.28807384 +1
N 6.95523327 +1 -2.92852762 +1 4.28338187 +1
O 7.42606174 +1 -4.94742137 +1 0.51264930 +1
O 6.41191444 +1 -3.22587310 +1 -0.12066816 +1
O 7.73857891 +1 -2.71711969 +1 3.36095241 +1
O 6.75489593 +1 -4.13448883 +1 4.56225828 +1
K 6.88370928 +1 3.80991821 +1 -0.01475453 +1
K 2.98111476 +1 4.55119931 +1 -0.76681347 +1
N 4.73012845 +1 1.25678657 +1 -3.12475414 +1
N 4.04111656 +1 1.86610323 +1 1.15331523 +1
O 4.73159398 +1 0.06061114 +1 -2.78845583 +1
O 3.61149010 +1 1.78995622 +1 -3.16301276 +1
O 4.53360387 +1 2.03532000 +1 0.02302702 +1
O 3.01544758 +1 2.50727108 +1 1.39782472 +1
Tv -1.73858119 +1 9.47649068 +1 -3.10242932 +1
Tv 8.88729691 +1 -2.50099519 +1 -6.88069765 +1
Tv 7.39601733 +1 -0.58870086 +1 9.44410765 +1