SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:19:57 2021
No. of days remaining = 365
Empirical Formula: H32 N16 K16 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium amide (KNH2) (ICSD 24519)
h=-30.8 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -194.37330 KCAL/MOL = -813.25789 KJ/MOL
H.o.F. per unit cell = -12.14833 KCAL, for 16 unit cells, unit cell = H2 N1 K1
TOTAL ENERGY = -3510.17891 EV
ELECTRONIC ENERGY = -5416049.59244 EV
CORE-CORE REPULSION = 5412539.41353 EV
VOLUME OF UNIT CELL = 143.031 CUBIC ANGSTROMS
DENSITY = 1.280 GRAMS/CC
A = 6.643 ANGSTROMS
B = 3.977 ANGSTROMS
C = 5.454 ANGSTROMS
ALPHA = 90.397 DEGREES
BETA = 96.827 DEGREES
GAMMA = 88.922 DEGREES
VOLUME OF CLUSTER = 1144.25066 ANGSTROMS**3 = 689.083 CM**3/MOLE
GRADIENT NORM = 31.55168 = 3.94396 PER ATOM
NO. OF FILLED LEVELS = 64
IONIZATION POTENTIAL = 8.437758 EV
HOMO LUMO ENERGIES (EV) = -8.438 0.968
MOLECULAR WEIGHT = 881.9328
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.07 GPa
Tv( 66) Pressure: 0.11 GPa
Tv( 67) Pressure: -0.05 GPa
SCF CALCULATIONS = 48
WALL-CLOCK TIME = 3 MINUTES AND 55.305 SECONDS
COMPUTATION TIME = 3 MINUTES AND 51.915 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium amide (KNH2) (ICSD 24519)
h=-30.8 hr=dean
K 0.04106222 +1 0.12339480 +1 0.46891735 +1
K -1.06024104 +1 3.57949259 +1 -0.06137886 +1
N 1.36194070 +1 2.42665096 +1 0.02832818 +1
N -3.03315491 +1 1.81325123 +1 -0.44201161 +1
H 1.91794588 +1 2.85887974 +1 0.72685095 +1
H -3.85640976 +1 1.93941665 +1 0.10104869 +1
H -2.95822087 +1 0.83128586 +1 -0.54879345 +1
H 1.92458790 +1 2.45588558 +1 -0.79001174 +1
K 3.98270666 +1 5.44810277 +1 -0.11237972 +1
K 2.88393988 +1 8.94563432 +1 -0.62517726 +1
N 5.29021036 +1 7.76147660 +1 -0.53452672 +1
N 0.89303523 +1 7.19314170 +1 -1.01765567 +1
H 5.85577965 +1 8.21000669 +1 0.15032022 +1
H 0.07150294 +1 7.33205804 +1 -0.47501445 +1
H 0.98111450 +1 6.21087831 +1 -1.08462994 +1
H 5.84195134 +1 7.78238188 +1 -1.35882138 +1
K 1.46834084 +1 -1.19997089 +1 -3.14020522 +1
K 0.30749034 +1 2.25952035 +1 -3.68860047 +1
N 3.46527753 +1 0.56020555 +1 -2.81621046 +1
N -0.96567496 +1 -0.05964206 +1 -3.30420734 +1
H 3.35076244 +1 1.54326103 +1 -2.79658282 +1
H -1.55778266 +1 -0.08633867 +1 -2.50814812 +1
H -1.49294682 +1 -0.50562178 +1 -4.01908545 +1
H 4.29427386 +1 0.41875768 +1 -3.34362990 +1
K 5.40319365 +1 4.15368309 +1 -3.73529030 +1
K 4.25555522 +1 7.58866588 +1 -4.27636113 +1
N 7.38526078 +1 5.92542060 +1 -3.40036565 +1
N 2.95921584 +1 5.27856514 +1 -3.85823941 +1
H 7.27753345 +1 6.90679853 +1 -3.33680372 +1
H 2.38122930 +1 5.25554510 +1 -3.05201242 +1
H 2.41614127 +1 4.84471082 +1 -4.56649279 +1
H 8.22266645 +1 5.80921163 +1 -3.92701129 +1
K 3.31532026 +1 -2.57187071 +1 3.89926367 +1
K 2.17283547 +1 0.86474915 +1 3.35624821 +1
N 4.61617965 +1 -0.26425541 +1 3.48010541 +1
N 0.18697467 +1 -0.90104513 +1 3.02364474 +1
H 5.15783352 +1 0.16786243 +1 4.19109712 +1
H -0.65212009 +1 -0.78323725 +1 3.54568285 +1
H 0.29258491 +1 -1.88260114 +1 2.95708136 +1
H 5.19695551 +1 -0.24163768 +1 2.67598687 +1
K 7.26211263 +1 2.75789218 +1 3.31170788 +1
K 6.10580490 +1 6.21863301 +1 2.76214496 +1
N 8.53791075 +1 5.07635357 +1 2.92800742 +1
N 4.10944166 +1 4.46015068 +1 2.43925600 +1
H 9.06615397 +1 5.52084219 +1 3.64355587 +1
H 3.27692816 +1 4.60059805 +1 2.96111729 +1
H 4.22096775 +1 3.47658961 +1 2.41237514 +1
H 9.12973112 +1 5.10185895 +1 2.13220281 +1
K 4.68545137 +1 -3.92810592 +1 0.24735916 +1
K 3.59140423 +1 -0.42537770 +1 -0.26672581 +1
N 6.67795656 +1 -2.17893761 +1 0.63690465 +1
N 2.28420235 +1 -2.73958899 +1 0.16037023 +1
H 6.59308879 +1 -1.19614694 +1 0.70068259 +1
H 1.73239772 +1 -2.75726270 +1 0.98591650 +1
H 1.71469876 +1 -3.18271826 +1 -0.52355018 +1
H 7.50076822 +1 -2.32323718 +1 0.09752964 +1
K 8.62939327 +1 1.43398950 +1 -0.31562600 +1
K 7.53108444 +1 4.89586671 +1 -0.84868862 +1
N 10.59989776 +1 3.20207736 +1 0.06333976 +1
N 6.21260373 +1 2.59043052 +1 -0.40354482 +1
H 10.52551330 +1 4.18373028 +1 0.16855567 +1
H 5.64831469 +1 2.56443093 +1 0.41397609 +1
H 5.65372507 +1 2.15993018 +1 -1.10059067 +1
H 11.42418135 +1 3.07455182 +1 -0.47882291 +1
Tv 7.79000331 +1 10.66159032 +1 -1.46367350 +1
Tv 3.66263194 +1 -3.34336386 +1 -6.21891316 +1
Tv 6.51501713 +1 -5.43470462 +1 6.85542482 +1