SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 12:28:47 2021
No. of days remaining = 364
Empirical Formula: H12 N12 O24 Cu4 = 52 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper ammine nitrate (Cu(NH3)(NO3)2) (ICSD 78922)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -249.87743 KCAL/MOL = -1045.48717 KJ/MOL
H.o.F. per unit cell = -62.46936 KCAL, for 4 unit cells, unit cell = H3 N3 O6 Cu1
TOTAL ENERGY = -12156.04190 EV
ELECTRONIC ENERGY = -33708852.54487 EV
CORE-CORE REPULSION = 33696696.50296 EV
VOLUME OF UNIT CELL = 537.816 CUBIC ANGSTROMS
DENSITY = 2.527 GRAMS/CC
A = 7.002 ANGSTROMS
B = 9.704 ANGSTROMS
C = 8.026 ANGSTROMS
ALPHA = 90.263 DEGREES
BETA = 89.716 DEGREES
GAMMA = 99.506 DEGREES
GRADIENT NORM = 11.90845 = 1.65140 PER ATOM
NO. OF FILLED LEVELS = 130
IONIZATION POTENTIAL = 7.707876 EV
HOMO LUMO ENERGIES (EV) = -7.708 -3.587
MOLECULAR WEIGHT = 818.3448
Pressure required to constrain translation vectors
Tv( 53) Pressure: -0.00 GPa
Tv( 54) Pressure: 0.19 GPa
Tv( 55) Pressure: -0.19 GPa
SCF CALCULATIONS = 51
WALL-CLOCK TIME = 10 MINUTES AND 11.645 SECONDS
COMPUTATION TIME = 10 MINUTES AND 7.698 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper ammine nitrate (Cu(NH3)(NO3)2) (ICSD 78922)
Cu 0.03574528 +1 -0.10404164 +1 0.04230910 +1
Cu 3.86831824 +1 -0.16562034 +1 3.94768043 +1
Cu 2.87117439 +1 -1.77360043 +1 -0.18418191 +1
O -1.86872588 +1 -1.69290837 +1 -6.13657602 +1
O 0.92394896 +1 -2.05157458 +1 0.15309800 +1
O -2.88456990 +1 -2.04719686 +1 -3.95130143 +1
O 1.96579944 +1 0.10456206 +1 -0.31496572 +1
O -0.27324135 +1 -1.04341253 +1 -7.43631383 +1
O -0.68705864 +1 -3.28034603 +1 0.90582441 +1
O -4.53431922 +1 -2.55843589 +1 -2.64898567 +1
O 3.60845133 +1 1.31997159 +1 -1.02152242 +1
O -2.31854532 +1 -1.22533372 +1 -8.17054587 +1
O 1.35556500 +1 -4.03579033 +1 0.82011430 +1
O -2.48639085 +1 -2.47032296 +1 -1.89698332 +1
O 1.56231108 +1 2.07726522 +1 -1.03087466 +1
O -0.51712572 +1 -0.18742067 +1 -2.22476188 +1
O -0.37209422 +1 1.96924172 +1 1.33840331 +1
O 3.42506508 +1 -1.71930688 +1 2.08492821 +1
O 3.27527036 +1 -3.81701464 +1 -1.57555043 +1
O -0.94767651 +1 0.54522241 +1 -4.17398418 +1
O 0.02661509 +1 0.13341138 +1 2.34018252 +1
O 3.86784005 +1 -2.53445368 +1 4.00146940 +1
O 2.85222138 +1 -1.92656291 +1 -2.45691490 +1
O -0.52685991 +1 1.96177147 +1 -2.58771531 +1
O -0.36342903 +1 1.91490255 +1 3.51571968 +1
O 3.44460704 +1 -3.88090716 +1 2.35415088 +1
O 3.19682347 +1 -3.63260507 +1 -3.74624249 +1
N -1.44940112 +1 -1.30239479 +1 -7.32093056 +1
N 0.49302325 +1 -3.19527249 +1 0.65307071 +1
N -3.34554766 +1 -2.37817995 +1 -2.74899492 +1
N 2.42086196 +1 1.24369847 +1 -0.81886627 +1
N -0.65103089 +1 0.82074664 +1 -2.98457747 +1
N -0.24681773 +1 1.35175441 +1 2.44658945 +1
N 3.57145231 +1 -2.76078714 +1 2.80988749 +1
N 3.11750603 +1 -3.14148647 +1 -2.63715962 +1
N 0.93381308 +1 -1.38252860 +1 -4.66803654 +1
N -1.85035288 +1 -0.62182960 +1 0.46998697 +1
N 2.00821529 +1 -0.56825661 +1 4.50947166 +1
N 4.77951940 +1 -1.34061845 +1 -0.61572037 +1
H 1.57467249 +1 -1.32560884 +1 -3.87030496 +1
H -2.50555115 +1 0.13689819 +1 0.65720629 +1
H 1.31002444 +1 -0.55854617 +1 3.76208427 +1
H 5.42678086 +1 -2.13031872 +1 -0.59110034 +1
H 1.35694010 +1 -2.08738411 +1 -5.27407437 +1
H -2.30491076 +1 -1.17658103 +1 -0.25267707 +1
H 1.62835140 +1 0.05591284 +1 5.22179720 +1
H 5.20472565 +1 -0.63092625 +1 -0.02033925 +1
H 1.06761031 +1 -0.49848726 +1 -5.16404795 +1
H -1.87519936 +1 -1.20170396 +1 1.31174795 +1
H 1.92788284 +1 -1.49942571 +1 4.92914229 +1
H 4.87118881 +1 -0.96231612 +1 -1.56307965 +1
Cu -0.96543428 +1 -1.72032669 +1 -4.19756147 +1
Tv 3.34609688 +1 4.11235722 +1 -4.57321791 +1
Tv 7.64095012 +1 -4.04228021 +1 4.40942948 +1
Tv 0.03433032 +1 5.98566977 +1 5.34677250 +1