SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 18:57:03 2021
No. of days remaining = 364
Empirical Formula: H48 O48 Cu24 = 120 atoms
MERS=(2,1,3) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(ii) hydroxide (Cu(OH)2) (ICSD 68459)
h=-107.7 hr=jannaf
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2598.56217 KCAL/MOL = -10872.38411 KJ/MOL
H.o.F. per unit cell = -108.27342 KCAL, for 24 unit cells, unit cell = H2 O2 Cu1
TOTAL ENERGY = -31069.25618 EV
ELECTRONIC ENERGY = -101354114.66188 EV
CORE-CORE REPULSION = 101323045.40570 EV
VOLUME OF UNIT CELL = 174.912 CUBIC ANGSTROMS
DENSITY = 3.705 GRAMS/CC
A = 5.358 ANGSTROMS
B = 10.659 ANGSTROMS
C = 3.063 ANGSTROMS
ALPHA = 90.687 DEGREES
BETA = 90.157 DEGREES
GAMMA = 89.125 DEGREES
VOLUME OF CLUSTER = 1049.47456 ANGSTROMS**3 = 632.008 CM**3/MOLE
GRADIENT NORM = 20.38440 = 1.86083 PER ATOM
(SZ) = 12.000000
(S**2) = 156.144345
NO. OF ALPHA ELECTRONS = 312
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 8.333625 EV
ALPHA SOMO LUMO (EV) = -8.866 -1.428
BETA SOMO LUMO (EV) = -8.334 -1.234
MOLECULAR WEIGHT = 2341.4544
Pressure required to constrain translation vectors
Tv( 121) Pressure: -0.40 GPa
Tv( 122) Pressure: 0.07 GPa
Tv( 123) Pressure: 0.04 GPa
SCF CALCULATIONS = 280
WALL-CLOCK TIME = 5 HOURS 2 MINUTES AND 25.996 SECONDS
COMPUTATION TIME = 5 HOURS 0 MINUTE AND 14.191 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,3) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(ii) hydroxide (Cu(OH)2) (ICSD 68459)
h=-107.7 hr=jannaf
Cu -0.04650116 +1 -0.04888323 +1 0.06143707 +1
Cu -4.51526757 +1 0.83181841 +1 0.72656257 +1
Cu -5.02239908 +1 -0.69640088 +1 -2.31757819 +1
Cu 2.33134067 +1 -0.70681960 +1 -2.27494614 +1
O -6.08003891 +1 -0.14277949 +1 -3.82921876 +1
O 3.48824749 +1 0.60064036 +1 -3.16578188 +1
O -1.10466030 +1 -1.41741118 +1 0.95056485 +1
O -3.37040670 +1 0.18877739 +1 2.16027424 +1
O -4.07599124 +1 -0.79470787 +1 -0.45036875 +1
O 0.97116968 +1 -1.52124243 +1 -1.02080581 +1
O 0.85387035 +1 -0.10870060 +1 1.89398668 +1
O -5.90459309 +1 0.01563664 +1 2.03234262 +1
H -6.28651099 +1 -0.86913673 +1 -4.42422830 +1
H 4.29625557 +1 0.20402876 +1 -3.44845736 +1
H -1.27221725 +1 -2.16490177 +1 0.38226631 +1
H -2.62635624 +1 -0.28899247 +1 1.81160732 +1
H -3.13349065 +1 -0.83798720 +1 -0.41746430 +1
H 0.25630121 +1 -2.02461362 +1 -1.39175776 +1
H 1.80368468 +1 -0.09988520 +1 1.82909394 +1
H -6.61086999 +1 -0.47177737 +1 1.64107316 +1
Cu 1.88108120 +1 -4.03576334 +1 -2.96338302 +1
Cu -2.59462082 +1 -3.15031851 +1 -2.29835499 +1
Cu -3.08798219 +1 -4.67216233 +1 -5.34551781 +1
Cu 4.25004376 +1 -4.70023012 +1 -5.30416001 +1
O -4.14519560 +1 -4.11841793 +1 -6.85615824 +1
O 5.41740484 +1 -3.39368297 +1 -6.17207782 +1
O 0.81554388 +1 -5.39774398 +1 -2.07984233 +1
O -1.45562570 +1 -3.79225589 +1 -0.87218695 +1
O -2.14743530 +1 -4.77109327 +1 -3.48052405 +1
O 2.88777783 +1 -5.49738891 +1 -4.05761866 +1
O 2.77601286 +1 -4.10478038 +1 -1.11188592 +1
O -3.99487952 +1 -3.97404226 +1 -0.99624786 +1
H -4.35747085 +1 -4.84749546 +1 -7.44507438 +1
H 6.21265600 +1 -3.80836393 +1 -6.46775463 +1
H 0.64443084 +1 -6.14566949 +1 -2.64732895 +1
H -0.70911788 +1 -4.26908632 +1 -1.21226555 +1
H -1.20275391 +1 -4.80295457 +1 -3.45586628 +1
H 2.17027141 +1 -5.98732526 +1 -4.44266225 +1
H 3.72367464 +1 -4.09653525 +1 -1.17411807 +1
H -4.69900907 +1 -4.45115559 +1 -1.40108108 +1
Cu -0.04042603 +1 1.79839947 +1 -2.38151797 +1
Cu -4.48304055 +1 2.69471803 +1 -1.70412679 +1
Cu -4.98835074 +1 1.16307143 +1 -4.75258969 +1
Cu 2.36053057 +1 1.14457050 +1 -4.71312469 +1
O -6.02929390 +1 1.71808066 +1 -6.26395212 +1
O 3.52046283 +1 2.46002876 +1 -5.59628718 +1
O -1.08504659 +1 0.43126478 +1 -1.48042921 +1
O -3.33351619 +1 2.04763651 +1 -0.27605540 +1
O -4.05226786 +1 1.05556026 +1 -2.88601475 +1
O 0.99524765 +1 0.31857722 +1 -3.43388671 +1
O 0.87583856 +1 1.74755360 +1 -0.54883571 +1
O -5.86310483 +1 1.87224360 +1 -0.40223770 +1
H -6.25111022 +1 0.99393537 +1 -6.85704212 +1
H 4.32464159 +1 2.06108209 +1 -5.88538812 +1
H -1.25535615 +1 -0.32001098 +1 -2.04423973 +1
H -2.59291749 +1 1.56740808 +1 -0.62765401 +1
H -3.10985061 +1 1.01087850 +1 -2.85023768 +1
H 0.28420987 +1 -0.20355012 +1 -3.78606301 +1
H 1.82243258 +1 1.75141527 +1 -0.62689036 +1
H -6.57136922 +1 1.38494739 +1 -0.79093682 +1
Cu 1.91090847 +1 -2.17912219 +1 -5.39564881 +1
Cu -2.58684709 +1 -1.30010202 +1 -4.74091484 +1
Cu -3.05850115 +1 -2.81485291 +1 -7.77963114 +1
Cu 4.27874206 +1 -2.84107041 +1 -7.73800684 +1
O -4.10897969 +1 -2.26110675 +1 -9.29610524 +1
O 5.43713782 +1 -1.53415892 +1 -8.61018562 +1
O 0.84589815 +1 -3.54131667 +1 -4.51426661 +1
O -1.42481831 +1 -1.93160948 +1 -3.31575720 +1
O -2.11530297 +1 -2.91827227 +1 -5.91347454 +1
O 2.91860540 +1 -3.64131920 +1 -6.48749676 +1
O 2.80823672 +1 -2.25104535 +1 -3.54745162 +1
O -3.96129829 +1 -2.12910472 +1 -3.41670063 +1
H -4.32351162 +1 -2.99117155 +1 -9.88540293 +1
H 6.24360649 +1 -1.93579689 +1 -8.89230264 +1
H 0.67253907 +1 -4.28838172 +1 -5.08065175 +1
H -0.67666958 +1 -2.40238699 +1 -3.66286792 +1
H -1.17046720 +1 -2.94434056 +1 -5.87904026 +1
H 2.20105706 +1 -4.13323125 +1 -6.86757417 +1
H 3.75645102 +1 -2.24167806 +1 -3.61114786 +1
H -4.66479754 +1 -2.64646046 +1 -3.77030546 +1
Cu 0.02684619 +1 3.66558907 +1 -4.80893289 +1
Cu -4.45855448 +1 4.54270482 +1 -4.14628889 +1
Cu -4.94991633 +1 3.01759136 +1 -7.18837852 +1
Cu 2.39197170 +1 2.99714760 +1 -7.15129505 +1
O -6.01030930 +1 3.57045300 +1 -8.68895433 +1
O 3.55660070 +1 4.30942457 +1 -8.02144575 +1
O -1.05534411 +1 2.29768158 +1 -3.92625733 +1
O -3.30603268 +1 3.90229815 +1 -2.70465202 +1
O -4.01534148 +1 2.91826127 +1 -5.31567237 +1
O 1.03516115 +1 2.17735521 +1 -5.86459030 +1
O 0.91000701 +1 3.59641586 +1 -2.97154045 +1
O -5.83164346 +1 3.72642518 +1 -2.83270708 +1
H -6.22629568 +1 2.84298627 +1 -9.27959425 +1
H 4.35272785 +1 3.89689669 +1 -8.31884985 +1
H -1.23019178 +1 1.55641624 +1 -4.50131500 +1
H -2.56552149 +1 3.42027635 +1 -3.05476046 +1
H -3.07191687 +1 2.87575697 +1 -5.27780535 +1
H 0.31830604 +1 1.66148678 +1 -6.21746059 +1
H 1.85783415 +1 3.55111735 +1 -2.98748015 +1
H -6.54644441 +1 3.21933823 +1 -3.18397945 +1
Cu 1.93824323 +1 -0.32751137 +1 -7.83565599 +1
Cu -2.55069962 +1 0.55885541 +1 -7.17517980 +1
Cu -3.02511266 +1 -0.96077871 +1 -10.22021253 +1
Cu 4.31074790 +1 -0.98809974 +1 -10.17558607 +1
O -4.07984470 +1 -0.40130837 +1 -11.72484303 +1
O 5.47622013 +1 0.32081640 +1 -11.04068982 +1
O 0.87747467 +1 -1.68936064 +1 -6.93954627 +1
O -1.40530630 +1 -0.07742935 +1 -5.74767145 +1
O -2.09011365 +1 -1.06057254 +1 -8.34451653 +1
O 2.94720113 +1 -1.79072267 +1 -8.92067598 +1
O 2.83591776 +1 -0.38891961 +1 -5.99124717 +1
O -3.93596624 +1 -0.26567399 +1 -5.86034084 +1
H -4.30014869 +1 -1.12919390 +1 -12.31325577 +1
H 6.28190240 +1 -0.08236895 +1 -11.32009998 +1
H 0.69902458 +1 -2.43966543 +1 -7.49953049 +1
H -0.65617319 +1 -0.55098015 +1 -6.08756197 +1
H -1.14565321 +1 -1.09075611 +1 -8.31138735 +1
H 2.23022407 +1 -2.28858256 +1 -9.29574161 +1
H 3.78302872 +1 -0.37630035 +1 -6.06054401 +1
H -4.64205327 +1 -0.74805596 +1 -6.25917974 +1
Tv 3.81786857 +1 -8.01000933 +1 -6.00947674 +1
Tv 10.01372615 +1 2.75487071 +1 2.39949240 +1
Tv 0.10279063 +1 5.56688994 +1 -7.30980710 +1