SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:27:17 2021
No. of days remaining = 365
Empirical Formula: C12 H12 O24 Cd4 K4 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1460.98458 KCAL/MOL = -6112.75950 KJ/MOL
H.o.F. per unit cell = -365.24615 KCAL, for 4 unit cells, unit cell = C3 H3 O6 Cd1 K1
TOTAL ENERGY = -8880.72401 EV
ELECTRONIC ENERGY = -18944657.40461 EV
CORE-CORE REPULSION = 18935776.68061 EV
VOLUME OF UNIT CELL = 769.545 CUBIC ANGSTROMS
DENSITY = 2.473 GRAMS/CC
A = 7.144 ANGSTROMS
B = 9.348 ANGSTROMS
C = 11.712 ANGSTROMS
ALPHA = 90.444 DEGREES
BETA = 79.695 DEGREES
GAMMA = 89.894 DEGREES
GRADIENT NORM = 6.18433 = 0.82642 PER ATOM
NO. OF FILLED LEVELS = 108
IONIZATION POTENTIAL = 10.206542 EV
HOMO LUMO ENERGIES (EV) = -10.207 -0.770
MOLECULAR WEIGHT = 1146.2456
Pressure required to constrain translation vectors
Tv( 57) Pressure: -0.03 GPa
Tv( 58) Pressure: 0.07 GPa
Tv( 59) Pressure: 0.43 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 2 MINUTES AND 28.008 SECONDS
COMPUTATION TIME = 2 MINUTES AND 25.839 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium catena(tris(mu-2-formato)-cadmium) (CAHMUT)
Cd 0.10779892 +1 0.02714104 +1 0.00298273 +1
O 7.16855933 +1 0.55525207 +1 0.56660115 +1
O 5.15124285 +1 2.59007014 +1 -0.02130207 +1
O -1.83481239 +1 -0.61120439 +1 -3.67440188 +1
C -5.02776038 +1 4.27949118 +1 -4.97172255 +1
C -1.46836255 +1 -0.98656645 +1 -2.52698552 +1
O -6.91509466 +1 -0.53511737 +1 -0.57574295 +1
O -4.92885090 +1 -2.53132901 +1 -0.05352533 +1
O 5.85325914 +1 0.82625896 +1 -2.32500457 +1
C -5.52045031 +1 -0.59343350 +1 -3.44182294 +1
O -4.96478588 +1 3.44488897 +1 -4.03375475 +1
O -1.51411560 +1 -0.15058348 +1 -1.58196092 +1
O -5.34309046 +1 0.61682058 +1 -3.74438026 +1
Cd -6.41975214 +1 2.33444304 +1 -2.78078026 +1
Cd -3.05233671 +1 -1.94151921 +1 -5.07292105 +1
Cd 0.57622243 +1 4.51154302 +1 -3.76784283 +1
O 0.62531729 +1 2.87403749 +1 -2.22894438 +1
O -1.35487355 +1 4.91541062 +1 -2.74341668 +1
O 4.65819924 +1 -2.92926141 +1 -0.88577156 +1
C 1.48587661 +1 1.95429005 +1 -2.20009703 +1
C 4.96511408 +1 -3.30065416 +1 0.27999563 +1
O -0.42038705 +1 -2.85445768 +1 2.19648336 +1
O -1.28901408 +1 3.91923407 +1 1.27731418 +1
O -0.67864227 +1 3.17857030 +1 -5.12116390 +1
C 0.99812158 +1 -2.90734644 +1 -0.64197918 +1
O 1.56652532 +1 1.14666045 +1 -1.23886119 +1
O 4.98434013 +1 -2.43546432 +1 1.20037121 +1
O 1.16367760 +1 -1.70141062 +1 -0.96778890 +1
O -0.99610427 +1 1.76380431 +1 0.91508576 +1
O -1.29864720 +1 -1.00715708 +1 1.36354206 +1
O 1.70000925 +1 0.17822607 +1 1.61635032 +1
O 5.56158346 +1 -0.56952856 +1 3.71936874 +1
O 5.19275867 +1 -3.42494094 +1 4.04674937 +1
O -4.80686900 +1 2.49070092 +1 -1.17533054 +1
C -1.24574365 +1 -1.90245921 +1 2.24351913 +1
C -1.03391530 +1 3.55621932 +1 -6.27257214 +1
C -0.76208958 +1 2.96976018 +1 0.64156381 +1
C -7.78617850 +1 0.37518868 +1 -0.58748976 +1
C 1.61899928 +1 0.97992033 +1 2.58705852 +1
C -4.40104059 +1 -3.48782445 +1 -0.67794052 +1
K 4.01848402 +1 -0.09270707 +1 -0.21380736 +1
K -2.50164850 +1 2.21018848 +1 -3.00962188 +1
K 2.74068416 +1 -2.16114917 +1 3.10684080 +1
K -3.79392558 +1 0.16435302 +1 0.29760247 +1
H -0.04416458 +1 3.24472763 +1 -0.14825470 +1
H -1.99357434 +1 -1.84041203 +1 3.05236486 +1
H 2.23565383 +1 1.85119234 +1 -3.00176899 +1
H -6.17187000 +1 -0.87409016 +1 -2.59689652 +1
H 0.33232219 +1 -3.17939494 +1 0.19369447 +1
H 1.18759531 +1 1.97788305 +1 2.46130354 +1
H 5.19715286 +1 -4.34856285 +1 0.49518757 +1
H -4.26324794 +1 4.19514190 +1 -5.76196125 +1
H -8.55616343 +1 0.43438533 +1 0.20045756 +1
H -1.36116331 +1 4.58582027 +1 -6.44747002 +1
H -1.12208198 +1 -2.01039229 +1 -2.35343361 +1
H -3.70689236 +1 -3.21779126 +1 -1.49130750 +1
Tv -3.80983524 +1 -0.22658863 +1 6.03926467 +1
Tv -2.88066354 +1 8.77112455 +1 -1.46767982 +1
Tv -10.17067730 +1 -4.12183736 +1 -4.09222676 +1