SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 14:12:14 2021
No. of days remaining = 364
Empirical Formula: Cu24 Br48 = 72 atoms
MERS=(2,3,2) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(ii) bromide (CuBr2) (ICSD 409450)
h=-25 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1068.16820 KCAL/MOL = -4469.21575 KJ/MOL
H.o.F. per unit cell = -44.50701 KCAL, for 24 unit cells, unit cell = Cu1 Br2
TOTAL ENERGY = -26959.75679 EV
ELECTRONIC ENERGY = -100168668.81232 EV
CORE-CORE REPULSION = 100141709.05552 EV
VOLUME OF UNIT CELL = 141.236 CUBIC ANGSTROMS
DENSITY = 5.252 GRAMS/CC
A = 4.992 ANGSTROMS
B = 4.287 ANGSTROMS
C = 7.345 ANGSTROMS
ALPHA = 89.857 DEGREES
BETA = 116.038 DEGREES
GAMMA = 90.003 DEGREES
VOLUME OF CLUSTER = 1694.82940 ANGSTROMS**3 = 1020.649 CM**3/MOLE
GRADIENT NORM = 4.50489 = 0.53091 PER ATOM
(SZ) = 12.000000
(S**2) = 156.082528
NO. OF ALPHA ELECTRONS = 312
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 10.852779 EV
ALPHA SOMO LUMO (EV) = -10.853 1.219
BETA SOMO LUMO (EV) = -10.857 -2.851
MOLECULAR WEIGHT = 5360.4960
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.08 GPa
Tv( 74) Pressure: -0.04 GPa
Tv( 75) Pressure: 0.09 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 37 MINUTES AND 56.855 SECONDS
COMPUTATION TIME = 37 MINUTES AND 41.188 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,2) UHF MS=12 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Copper(ii) bromide (CuBr2) (ICSD 409450)
h=-25 hr=crc
Cu -0.63344119 +1 0.83409216 +1 0.02609631 +1
Cu -3.14059937 +1 -1.71054531 +1 -2.49636167 +1
Br -2.62548003 +1 0.99618768 +1 -1.78355936 +1
Br -4.79743748 +1 -1.18785515 +1 -0.51665369 +1
Br -0.81796241 +1 3.44373062 +1 0.31909038 +1
Br -2.97688483 +1 1.25812844 +1 1.60631674 +1
Cu -2.85649619 +1 2.54861743 +1 -4.10239114 +1
Cu -5.35797795 +1 0.00857275 +1 -6.62442477 +1
Br -4.84407699 +1 2.71721671 +1 -5.91798416 +1
Br -7.01537279 +1 0.53367199 +1 -4.65339954 +1
Br -3.03715906 +1 5.15976424 +1 -3.81511887 +1
Br -5.19848696 +1 2.97680562 +1 -2.52530006 +1
Cu 1.19453755 +1 -2.29924645 +1 -2.26264881 +1
Cu -1.31364279 +1 -4.84413064 +1 -4.77751218 +1
Br -0.80060816 +1 -2.14257166 +1 -4.06669594 +1
Br -2.97267166 +1 -4.32267215 +1 -2.80214557 +1
Br 1.01362941 +1 0.30910542 +1 -1.96338705 +1
Br -1.14669201 +1 -1.87213107 +1 -0.67474193 +1
Cu -1.02486425 +1 -0.58058043 +1 -6.39598869 +1
Cu -3.53729827 +1 -3.12727222 +1 -8.90975410 +1
Br -3.01877804 +1 -0.41423806 +1 -8.19995920 +1
Br -5.18937402 +1 -2.59482911 +1 -6.93439454 +1
Br -1.20502149 +1 2.03136326 +1 -6.09727660 +1
Br -3.35882802 +1 -0.15132176 +1 -4.80990576 +1
Cu 3.02299887 +1 -5.43450396 +1 -4.54535383 +1
Cu 0.51991985 +1 -7.97809834 +1 -7.06114707 +1
Br 1.02334265 +1 -5.27267206 +1 -6.34708815 +1
Br -1.14324290 +1 -7.45273938 +1 -5.08244384 +1
Br 2.84201316 +1 -2.82706285 +1 -4.24971835 +1
Br 0.68601319 +1 -5.00795999 +1 -2.95474602 +1
Cu 0.80065027 +1 -3.71642444 +1 -8.67708989 +1
Cu -1.70107633 +1 -6.26014003 +1 -11.19054717 +1
Br -1.19080297 +1 -3.55980597 +1 -10.48719293 +1
Br -3.36657186 +1 -5.73361917 +1 -9.21702835 +1
Br 0.62068634 +1 -1.10301422 +1 -8.38787642 +1
Br -1.53644656 +1 -3.28702924 +1 -7.09998025 +1
Cu 5.99078975 +1 3.61434831 +1 1.48418976 +1
Cu 3.48468940 +1 1.07332690 +1 -1.03787630 +1
Br 3.99851411 +1 3.78003011 +1 -0.33497760 +1
Br 1.84012482 +1 1.59886286 +1 0.95257681 +1
Br 5.81806314 +1 6.22202151 +1 1.79025375 +1
Br 3.64840103 +1 4.04344293 +1 3.05523434 +1
Cu 3.76275715 +1 5.32707773 +1 -2.64449795 +1
Cu 1.25977536 +1 2.78328122 +1 -5.16697657 +1
Br 1.76837881 +1 5.48560852 +1 -4.46516665 +1
Br -0.38953269 +1 3.30437205 +1 -3.17444726 +1
Br 3.58978443 +1 7.93169168 +1 -2.33444062 +1
Br 1.41762625 +1 5.74877604 +1 -1.07412089 +1
Cu 7.81816665 +1 0.48415634 +1 -0.80260656 +1
Cu 5.31170099 +1 -2.06373248 +1 -3.32183621 +1
Br 5.82494422 +1 0.64487978 +1 -2.62187517 +1
Br 3.66534805 +1 -1.53487405 +1 -1.33317433 +1
Br 7.65161788 +1 3.09533274 +1 -0.49353137 +1
Br 5.48321099 +1 0.91034223 +1 0.76489482 +1
Cu 5.59206043 +1 2.19631749 +1 -4.92594520 +1
Cu 3.08495956 +1 -0.34934844 +1 -7.44959499 +1
Br 3.58872470 +1 2.35288994 +1 -6.74078765 +1
Br 1.43412047 +1 0.16698580 +1 -5.45606237 +1
Br 5.41303414 +1 4.79988185 +1 -4.61964606 +1
Br 3.24956575 +1 2.61432339 +1 -3.35540827 +1
Cu 9.64752407 +1 -2.65134435 +1 -3.08605527 +1
Cu 7.14604558 +1 -5.19122660 +1 -5.60389057 +1
Br 7.65224806 +1 -2.49112427 +1 -4.90242112 +1
Br 5.49486543 +1 -4.67155819 +1 -3.61384881 +1
Br 9.47417787 +1 -0.04266041 +1 -2.77787220 +1
Br 7.30817233 +1 -2.22358918 +1 -1.51275191 +1
Cu 7.42171811 +1 -0.93863782 +1 -7.21141447 +1
Cu 4.92338088 +1 -3.47899800 +1 -9.73460766 +1
Br 5.42605684 +1 -0.78339566 +1 -9.03050685 +1
Br 3.26089389 +1 -2.96228487 +1 -7.74473082 +1
Br 7.24414712 +1 1.66785856 +1 -6.90052085 +1
Br 5.07453999 +1 -0.52126673 +1 -5.64254558 +1
Tv -4.45275176 +1 3.41818788 +1 -8.25568919 +1
Tv 5.49531242 +1 -9.39468764 +1 -6.85278109 +1
Tv 13.27266125 +1 5.56605836 +1 2.94396554 +1