SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:08:55 2021
No. of days remaining = 365
Empirical Formula: K12 Ni12 Cl36 = 60 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1934.92023 KCAL/MOL = -8095.70625 KJ/MOL
H.o.F. per unit cell = -161.24335 KCAL, for 12 unit cells, unit cell = K1 Ni1 Cl3
TOTAL ENERGY = -14303.20936 EV
ELECTRONIC ENERGY = -33925073.61140 EV
CORE-CORE REPULSION = 33910770.40204 EV
VOLUME OF UNIT CELL = 664.685 CUBIC ANGSTROMS
DENSITY = 3.060 GRAMS/CC
A = 5.267 ANGSTROMS
B = 12.067 ANGSTROMS
C = 12.065 ANGSTROMS
ALPHA = 119.909 DEGREES
BETA = 89.880 DEGREES
GAMMA = 90.201 DEGREES
VOLUME OF CLUSTER = 1329.36973 ANGSTROMS**3 = 800.565 CM**3/MOLE
GRADIENT NORM = 11.12318 = 1.43600 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 7.039613 EV
HOMO LUMO ENERGIES (EV) = -7.040 -1.266
MOLECULAR WEIGHT = 2450.0076
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.33 GPa
Tv( 62) Pressure: 0.21 GPa
Tv( 63) Pressure: 0.20 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 31 MINUTES AND 15.527 SECONDS
COMPUTATION TIME = 30 MINUTES AND 47.386 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium trichloroniccolate(ii) (KNiCl3) (ICSD 10508)
K -0.07603309 +1 0.05309016 +1 0.14732672 +1
K -5.10372496 +1 -4.80430922 +1 -4.59360291 +1
K -5.00559467 +1 -0.02101892 +1 -4.78618575 +1
K 4.72881373 +1 5.03396931 +1 -4.73756312 +1
K -0.08121362 +1 4.90389448 +1 -4.85652181 +1
K -0.19507091 +1 0.11341505 +1 -4.66698619 +1
Ni 0.79793829 +1 4.07864485 +1 -0.80338667 +1
Ni 2.32893596 +1 2.54375722 +1 -2.29537576 +1
Ni -4.12117150 +1 -0.82697768 +1 -0.73561023 +1
Ni -2.59978559 +1 2.47996510 +1 -7.21990742 +1
Ni -2.58940619 +1 -2.36280510 +1 -2.22670115 +1
Ni -4.13138011 +1 4.01446634 +1 -5.72724098 +1
Cl 2.32645776 +1 0.24254026 +1 -2.24259976 +1
Cl 2.34251915 +1 2.57279289 +1 0.00962338 +1
Cl 4.63611632 +1 2.56298074 +1 -2.28362694 +1
Cl 2.32912507 +1 4.84599337 +1 -2.34832597 +1
Cl 2.31861383 +1 2.52249658 +1 -4.60107515 +1
Cl 0.02403266 +1 2.52043515 +1 -2.30948644 +1
Cl -2.61013549 +1 2.45657952 +1 -9.52309256 +1
Cl -4.89590362 +1 -2.38278435 +1 -2.24712625 +1
Cl -2.60180796 +1 0.17796522 +1 -7.16189207 +1
Cl -2.57109094 +1 -2.33120231 +1 0.07631105 +1
Cl -0.29070380 +1 2.50183892 +1 -7.20913090 +1
Cl -2.58891858 +1 -0.05871863 +1 -2.27882238 +1
Cl -4.90426506 +1 2.45149932 +1 -7.23156044 +1
Cl -2.59202287 +1 -4.66515848 +1 -2.17050513 +1
Cl -2.58292529 +1 2.51199981 +1 -4.91437512 +1
Cl -0.28127159 +1 -2.34799704 +1 -2.21287802 +1
Cl -2.59584822 +1 4.78247989 +1 -7.26933833 +1
Cl -2.59452384 +1 -2.37898033 +1 -4.52953115 +1
K -3.13973016 +1 3.13364607 +1 3.13406097 +1
K -8.16729049 +1 -1.72506984 +1 -1.60713844 +1
K -8.06452569 +1 3.07006975 +1 -1.80680061 +1
K 1.66825356 +1 8.11219890 +1 -1.75212675 +1
K -3.13980021 +1 7.98473144 +1 -1.86671444 +1
K -3.24884102 +1 3.19783537 +1 -1.67998896 +1
Ni -2.26283414 +1 7.15502342 +1 2.18102777 +1
Ni -0.73549637 +1 5.61611901 +1 0.68828861 +1
Ni -7.18106677 +1 2.24619546 +1 2.25197988 +1
Ni -5.66594630 +1 5.54977573 +1 -4.23525774 +1
Ni -5.65630364 +1 0.70447557 +1 0.75821725 +1
Ni -7.19276125 +1 7.09102187 +1 -2.74165176 +1
Cl -0.73529024 +1 3.31439032 +1 0.74062655 +1
Cl -0.72482484 +1 5.63956552 +1 2.99364185 +1
Cl 1.56994595 +1 5.64113350 +1 0.69933487 +1
Cl -0.73930357 +1 7.91733006 +1 0.62908459 +1
Cl -0.74925387 +1 5.58636648 +1 -1.61776459 +1
Cl -3.04522827 +1 5.59864302 +1 0.67722755 +1
Cl -5.67846472 +1 5.51957341 +1 -6.54130797 +1
Cl -7.96549501 +1 0.68682066 +1 0.75099816 +1
Cl -5.66776628 +1 3.24851625 +1 -4.18726559 +1
Cl -5.64771417 +1 0.72473044 +1 3.06160175 +1
Cl -3.35905742 +1 5.57505990 +1 -4.21752991 +1
Cl -5.65371532 +1 3.00795266 +1 0.70491242 +1
Cl -7.97275544 +1 5.52930272 +1 -4.24512582 +1
Cl -5.65031603 +1 -1.59865799 +1 0.80778281 +1
Cl -5.65899645 +1 5.57226600 +1 -1.93079925 +1
Cl -3.34993402 +1 0.73033090 +1 0.77223424 +1
Cl -5.66541112 +1 7.85481871 +1 -4.29177665 +1
Cl -5.67366032 +1 0.67674248 +1 -1.54406950 +1
Tv -6.12048953 +1 6.15041185 +1 5.97370604 +1
Tv 9.84597814 +1 4.99101091 +1 4.87448975 +1
Tv -4.92440845 +1 -9.77886717 +1 5.06723957 +1