SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 13:34:15 2021
No. of days remaining = 364
Empirical Formula: Cu32 Cl32 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(i) chloride (CuCl)
h=-32.8 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -108.18545 KCAL/MOL = -452.64791 KJ/MOL
H.o.F. per unit cell = -3.38080 KCAL, for 32 unit cells, unit cell = Cu1 Cl1
TOTAL ENERGY = -30183.96967 EV
ELECTRONIC ENERGY = -76099073.44168 EV
CORE-CORE REPULSION = 76068889.47201 EV
VOLUME OF UNIT CELL = 186.061 CUBIC ANGSTROMS
DENSITY = 3.534 GRAMS/CC
A = 5.706 ANGSTROMS
B = 5.711 ANGSTROMS
C = 5.709 ANGSTROMS
ALPHA = 89.904 DEGREES
BETA = 89.944 DEGREES
GAMMA = 90.125 DEGREES
VOLUME OF CLUSTER = 1488.48749 ANGSTROMS**3 = 896.388 CM**3/MOLE
GRADIENT NORM = 4.25365 = 0.53171 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 8.270244 EV
HOMO LUMO ENERGIES (EV) = -8.270 -3.021
MOLECULAR WEIGHT = 3167.9680
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.05 GPa
Tv( 66) Pressure: -0.16 GPa
Tv( 67) Pressure: -0.11 GPa
SCF CALCULATIONS = 3
WALL-CLOCK TIME = 4 MINUTES AND 24.422 SECONDS
COMPUTATION TIME = 4 MINUTES AND 22.680 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(i) chloride (CuCl)
h=-32.8 hr=crc
Cu -0.22026755 +1 -0.12459736 +1 0.14142858 +1
Cu -0.21492333 +1 -2.45589396 +1 -3.14561847 +1
Cu -2.23487545 +1 1.04455076 +1 -3.14523386 +1
Cu 1.80872535 +1 1.04467468 +1 -3.15361855 +1
Cl -0.21426378 +1 -0.12117617 +1 -2.32247319 +1
Cl -0.21346939 +1 2.21042987 +1 0.96544238 +1
Cl 1.80631963 +1 -1.29442860 +1 0.96511936 +1
Cl -2.23308928 +1 -1.28937272 +1 0.96364579 +1
Cu 3.82906387 +1 -2.46497308 +1 -3.15705594 +1
Cu 3.83017032 +1 -4.79374500 +1 -6.43854593 +1
Cu 1.80456088 +1 -1.29415280 +1 -6.44462518 +1
Cu 5.84983250 +1 -1.29060083 +1 -6.44692282 +1
Cl 3.82883114 +1 -2.46482892 +1 -5.61905201 +1
Cl 3.83130888 +1 -0.12744922 +1 -2.32742413 +1
Cl 5.85510725 +1 -3.63186653 +1 -2.32858574 +1
Cl 1.80659884 +1 -3.62616933 +1 -2.32809897 +1
Cu -0.22110127 +1 4.55315132 +1 -3.15531407 +1
Cu -0.21775464 +1 2.21791079 +1 -6.44004202 +1
Cu -2.23783178 +1 5.72253674 +1 -6.43494221 +1
Cu 1.80982722 +1 5.72080503 +1 -6.44321754 +1
Cl -0.21924428 +1 4.55527110 +1 -5.61694753 +1
Cl -0.21174740 +1 6.88502686 +1 -2.32659779 +1
Cl 1.80473423 +1 3.38338438 +1 -2.32542328 +1
Cl -2.23179233 +1 3.37871895 +1 -2.32829593 +1
Cu 3.82887725 +1 2.21452248 +1 -6.44003657 +1
Cu 3.82927948 +1 -0.12471770 +1 -9.72531528 +1
Cu 1.80492478 +1 3.38087667 +1 -9.72579152 +1
Cu 5.84385213 +1 3.38207991 +1 -9.72460513 +1
Cl 3.82837318 +1 2.21240291 +1 -8.90354815 +1
Cl 3.83595102 +1 4.55529324 +1 -5.62299473 +1
Cl 5.85970036 +1 1.04478182 +1 -5.62090313 +1
Cl 1.80432733 +1 1.04440755 +1 -5.62064949 +1
Cu 3.83561007 +1 2.21352330 +1 3.43134374 +1
Cu 3.83043380 +1 -0.12779238 +1 0.14519724 +1
Cu 1.80574429 +1 3.38586415 +1 0.14438906 +1
Cu 5.86017973 +1 3.38174747 +1 0.14061870 +1
Cl 3.83223755 +1 2.21338820 +1 0.97332154 +1
Cl 3.83594677 +1 4.55124088 +1 4.25111302 +1
Cl 5.86072035 +1 1.04099265 +1 4.24882952 +1
Cl 1.81896343 +1 1.04216741 +1 4.25072294 +1
Cu 7.88474677 +1 -0.12967246 +1 0.13531414 +1
Cu 7.87710420 +1 -2.46455165 +1 -3.15045076 +1
Cu 5.85791961 +1 1.04312830 +1 -3.15073538 +1
Cu 9.90026606 +1 1.04813676 +1 -3.14824742 +1
Cl 7.88113887 +1 -0.12672163 +1 -2.32605788 +1
Cl 7.88067761 +1 2.20627974 +1 0.96320161 +1
Cl 9.90441339 +1 -1.29601913 +1 0.95745348 +1
Cl 5.85516030 +1 -1.29154205 +1 0.96699687 +1
Cu 3.83638545 +1 6.88853359 +1 0.13959141 +1
Cu 3.83262123 +1 4.54653019 +1 -3.15204323 +1
Cu 1.80923269 +1 8.05298624 +1 -3.14719581 +1
Cu 5.85891973 +1 8.04895735 +1 -3.14843030 +1
Cl 3.83642724 +1 6.88483762 +1 -2.32242204 +1
Cl 3.83646317 +1 9.21307816 +1 0.96104787 +1
Cl 5.86200532 +1 5.71550989 +1 0.96331560 +1
Cl 1.81835539 +1 5.71647746 +1 0.96731789 +1
Cu 7.88314314 +1 4.55025089 +1 -3.16140442 +1
Cu 7.87831857 +1 2.21521187 +1 -6.44139186 +1
Cu 5.85970843 +1 5.72263302 +1 -6.44207991 +1
Cu 9.90654475 +1 5.71498941 +1 -6.43987374 +1
Cl 7.88886870 +1 4.55178958 +1 -5.62201874 +1
Cl 7.88045970 +1 6.87793014 +1 -2.33333850 +1
Cl 9.90671736 +1 3.37970679 +1 -2.33326498 +1
Cl 5.85945463 +1 3.38219252 +1 -2.32524818 +1
Tv 8.06712235 +1 -4.67203654 +1 -6.58258474 +1
Tv 0.00166325 +1 9.33646687 +1 -6.58140551 +1
Tv 8.08424628 +1 4.66055231 +1 6.58037414 +1