SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:07:59 2021
No. of days remaining = 364
Empirical Formula: N16 O48 Cu8 = 72 atoms
MERS=(1,2,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
h=-72.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -604.55597 KCAL/MOL = -2529.46219 KJ/MOL
H.o.F. per unit cell = -75.56950 KCAL, for 8 unit cells, unit cell = N2 O6 Cu1
TOTAL ENERGY = -22511.41626 EV
ELECTRONIC ENERGY = -45376213.11444 EV
CORE-CORE REPULSION = 45353701.69819 EV
VOLUME OF UNIT CELL = 787.817 CUBIC ANGSTROMS
DENSITY = 1.581 GRAMS/CC
A = 13.627 ANGSTROMS
B = 6.261 ANGSTROMS
C = 9.295 ANGSTROMS
ALPHA = 94.095 DEGREES
BETA = 94.642 DEGREES
GAMMA = 87.562 DEGREES
VOLUME OF CLUSTER = 1575.63368 ANGSTROMS**3 = 948.868 CM**3/MOLE
GRADIENT NORM = 4.74859 = 0.55963 PER ATOM
(SZ) = 4.000000
(S**2) = 20.030988
NO. OF ALPHA ELECTRONS = 232
NO. OF BETA ELECTRONS = 224
IONIZATION POTENTIAL = 10.513333 EV
ALPHA SOMO LUMO (EV) = -10.513 -0.914
BETA SOMO LUMO (EV) = -10.514 -2.035
MOLECULAR WEIGHT = 1500.4464
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.03 GPa
Tv( 74) Pressure: -0.05 GPa
Tv( 75) Pressure: -0.01 GPa
SCF CALCULATIONS = 47
WALL-CLOCK TIME = 10 MINUTES AND 39.148 SECONDS
COMPUTATION TIME = 10 MINUTES AND 35.127 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(ii) nitrate (Cu(NO3)3) (ICSD 28447)
h=-72.4 hr=crc
Cu 0.50460453 +1 -0.13866141 +1 0.02779294 +1
Cu 5.81577510 +1 0.47985163 +1 -1.72952047 +1
Cu 0.84967035 +1 -5.01190073 +1 -0.00803142 +1
Cu 5.76787662 +1 4.23370548 +1 -1.40390460 +1
N 3.66184433 +1 -0.53093881 +1 2.22806430 +1
N -4.83955861 +1 0.66117376 +1 4.42499764 +1
N 3.71718277 +1 -3.98753391 +1 -0.26303932 +1
N -5.17376143 +1 -5.36622995 +1 4.99445981 +1
N 0.68173404 +1 -2.03507760 +1 -1.55136374 +1
N 5.16319720 +1 2.23103093 +1 0.40122648 +1
N 4.01887110 +1 -0.93573452 +1 -1.35617738 +1
N 2.05255241 +1 1.71995446 +1 -0.11880203 +1
O 2.65665351 +1 0.15798891 +1 2.54095839 +1
O -5.74284239 +1 -0.08777894 +1 4.92791426 +1
O 2.53648217 +1 -3.71954566 +1 -0.06156287 +1
O -5.25322488 +1 -6.41375062 +1 5.74785442 +1
O 3.82989048 +1 -1.02827970 +1 1.14512051 +1
O -3.81675600 +1 0.75144437 +1 5.14486435 +1
O 4.03727208 +1 -4.97503923 +1 -1.07529977 +1
O -4.64122800 +1 -4.38340816 +1 5.49677351 +1
O 2.42128183 +1 0.19623128 +1 -3.19333693 +1
O -4.98348055 +1 1.20761722 +1 3.35559030 +1
O 1.44538158 +1 -5.41832131 +1 -1.38222112 +1
O -5.62015069 +1 -5.40697680 +1 3.85210673 +1
O 0.57267310 +1 -0.71529852 +1 -1.53285190 +1
O 5.02910072 +1 1.12515033 +1 0.86528563 +1
O 0.97448513 +1 -2.58427386 +1 -2.56114807 +1
O 4.93089648 +1 3.30339452 +1 0.94288889 +1
O 2.07640840 +1 0.43710295 +1 -0.17568903 +1
O 4.25842830 +1 0.38464232 +1 -1.44192368 +1
O 2.99350914 +1 2.43040418 +1 -0.26434257 +1
O 2.92195492 +1 -1.36155031 +1 -1.19624791 +1
O 0.44335240 +1 -2.55108756 +1 -0.43862839 +1
O 5.67240274 +1 2.30924601 +1 -0.81778573 +1
O 5.06342158 +1 -1.59574122 +1 -1.47113726 +1
O 0.88751269 +1 2.19361270 +1 0.14713435 +1
Cu -3.91952218 +1 0.77977879 +1 -5.09725228 +1
Cu 2.85414119 +1 -0.07158932 +1 -4.68540471 +1
Cu -2.80845234 +1 -5.48617790 +1 -3.74547487 +1
Cu 2.65326255 +1 4.35240375 +1 -5.23152073 +1
N 1.25865075 +1 0.86791729 +1 -3.19590212 +1
N -5.08241049 +1 -0.46136677 +1 -3.15479355 +1
N 0.47178306 +1 -5.25699846 +1 -2.31969301 +1
N -5.27234652 +1 -6.35992820 +1 -3.09914761 +1
N -1.45614662 +1 -3.34062755 +1 -4.05572724 +1
N 3.07394580 +1 2.79713683 +1 -3.51833280 +1
N 3.20274717 +1 -2.61467548 +1 -3.55077738 +1
N -1.70086163 +1 1.57594258 +1 -3.16142698 +1
O 0.96494105 +1 1.48305056 +1 -2.20581113 +1
O -5.47544598 +1 -0.85167105 +1 -2.08948788 +1
O -0.45954763 +1 -4.57308253 +1 -1.91674177 +1
O -6.37097690 +1 -6.79171080 +1 -2.87880306 +1
O 0.67130339 +1 0.85160155 +1 -4.26842844 +1
O -4.17169304 +1 0.46529680 +1 -3.24335141 +1
O 0.60568808 +1 -5.81987398 +1 -3.36556297 +1
O -4.57127931 +1 -5.69367839 +1 -2.31492031 +1
O -3.07311060 +1 0.03855174 +1 -6.75642176 +1
O -5.47725501 +1 -0.84650505 +1 -4.27449846 +1
O -2.91244668 +1 -2.64258380 +1 -9.72283332 +1
O -4.70662788 +1 -6.51355360 +1 -4.26720516 +1
O -0.70028731 +1 -2.44884280 +1 -4.32514191 +1
O 3.33789040 +1 2.37086382 +1 -2.46720700 +1
O -1.26864200 +1 -4.55469143 +1 -4.47859107 +1
O 2.91060234 +1 4.11937221 +1 -3.73279654 +1
O -1.41865674 +1 0.43089027 +1 -3.00085345 +1
O 3.82224877 +1 -1.52972039 +1 -3.71469378 +1
O -1.50050787 +1 2.53290081 +1 -2.40152169 +1
O 2.48351112 +1 -2.99619644 +1 -4.54444581 +1
O -2.50143497 +1 -3.24442071 +1 -3.37211210 +1
O 2.82047847 +1 2.19401803 +1 -4.60765220 +1
O 3.29263415 +1 -3.25891138 +1 -2.54485229 +1
O -2.31945970 +1 1.97617746 +1 -4.27236200 +1
Tv 10.50257289 +1 0.81804924 +1 -8.64363865 +1
Tv -7.55904984 +1 0.73880150 +1 -9.95466628 +1
Tv -0.08166418 +1 -9.29243428 +1 0.20722936 +1