SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:35:56 2021
No. of days remaining = 365
Empirical Formula: Ru16 Br48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium(iii) tribromide (RuBr3) (ICSD 413691)
h=-33.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -677.48785 KCAL/MOL = -2834.60915 KJ/MOL
H.o.F. per unit cell = -42.34299 KCAL, for 16 unit cells, unit cell = Ru1 Br3
TOTAL ENERGY = -14282.48185 EV
ELECTRONIC ENERGY = -23272938.36740 EV
CORE-CORE REPULSION = 23258655.88554 EV
VOLUME OF UNIT CELL = 369.603 CUBIC ANGSTROMS
DENSITY = 3.062 GRAMS/CC
A = 7.021 ANGSTROMS
B = 7.716 ANGSTROMS
C = 7.701 ANGSTROMS
ALPHA = 117.615 DEGREES
BETA = 89.235 DEGREES
GAMMA = 90.008 DEGREES
VOLUME OF CLUSTER = 2956.82197 ANGSTROMS**3 = 1780.639 CM**3/MOLE
GRADIENT NORM = 20.58125 = 2.57266 PER ATOM
NO. OF FILLED LEVELS = 232
IONIZATION POTENTIAL = 6.884592 EV
HOMO LUMO ENERGIES (EV) = -6.885 -3.128
MOLECULAR WEIGHT = 5452.5120
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.08 GPa
Tv( 66) Pressure: 0.39 GPa
Tv( 67) Pressure: 0.49 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 27 MINUTES AND 42.742 SECONDS
COMPUTATION TIME = 27 MINUTES AND 12.280 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium(iii) tribromide (RuBr3) (ICSD 413691)
h=-33.0 hr=crc
Ru -0.66159590 +1 -0.39448448 +1 -0.92478717 +1
Ru 2.84601267 +1 -0.36254846 +1 -0.89825865 +1
Br 1.11389270 +1 -2.41662991 +1 -0.96802535 +1
Br -2.43608601 +1 -1.41314462 +1 -2.68124099 +1
Br 1.09530065 +1 0.75172974 +1 -2.65614411 +1
Br -2.47297099 +1 1.60119752 +1 -0.75077337 +1
Br 1.06940524 +1 0.51314609 +1 0.91992706 +1
Br -2.35555095 +1 -1.58063623 +1 0.87102592 +1
Ru 6.36176224 +1 -0.43267867 +1 -0.72494579 +1
Ru 9.86192493 +1 -0.40466124 +1 -0.71437089 +1
Br 8.12640843 +1 -2.47823023 +1 -0.88241072 +1
Br 4.65392806 +1 -1.34979532 +1 -2.64371210 +1
Br 8.11022968 +1 0.67606802 +1 -2.42894061 +1
Br 4.62184389 +1 1.65689150 +1 -0.69859691 +1
Br 8.10008027 +1 0.57361512 +1 1.09456326 +1
Br 4.53648593 +1 -1.51700590 +1 0.92131441 +1
Ru -0.63376926 +1 -4.13093303 +1 6.04113205 +1
Ru 2.87305435 +1 -4.10262317 +1 6.04132164 +1
Br 1.13667514 +1 -6.19539614 +1 6.03398701 +1
Br -2.42414594 +1 -5.04852019 +1 4.25411848 +1
Br 1.11250719 +1 -3.03405212 +1 4.30710097 +1
Br -2.34415219 +1 -1.99120591 +1 6.07560271 +1
Br 1.11014943 +1 -3.08545117 +1 7.79406640 +1
Br -2.41370616 +1 -5.09441318 +1 7.83035035 +1
Ru 6.38520134 +1 -3.89472806 +1 6.10331521 +1
Ru 9.88551070 +1 -3.86109097 +1 6.14036485 +1
Br 8.15298038 +1 -5.90808202 +1 6.09632797 +1
Br 4.69511020 +1 -4.99260439 +1 4.26361343 +1
Br 8.14291390 +1 -2.87747879 +1 4.31949516 +1
Br 4.54862299 +1 -1.93896266 +1 6.08347777 +1
Br 8.10547496 +1 -2.91243664 +1 7.95671060 +1
Br 4.64728521 +1 -5.03745582 +1 7.85306686 +1
Ru -0.65219677 +1 7.31563192 +1 -0.41985662 +1
Ru 2.87035205 +1 7.19992839 +1 -0.50516375 +1
Br 1.07464961 +1 5.19997564 +1 -0.50575846 +1
Br -2.38597092 +1 6.31335336 +1 -2.20766652 +1
Br 1.10514918 +1 8.34385547 +1 -2.21206055 +1
Br -2.42261595 +1 9.37602526 +1 -0.40474312 +1
Br 1.15087235 +1 8.22792234 +1 1.35637546 +1
Br -2.40911987 +1 6.16872059 +1 1.27902319 +1
Ru 6.37081509 +1 7.22755465 +1 -0.49366493 +1
Ru 9.88367761 +1 7.40123529 +1 -0.36877394 +1
Br 8.19697069 +1 5.25260454 +1 -0.48333996 +1
Br 4.63392122 +1 6.24960136 +1 -2.34274106 +1
Br 8.13445788 +1 8.40061182 +1 -2.18047480 +1
Br 4.60515508 +1 9.24473986 +1 -0.41439290 +1
Br 8.05048005 +1 8.28704897 +1 1.38949823 +1
Br 4.62505376 +1 6.18904887 +1 1.27830838 +1
Ru -0.66830787 +1 3.71009897 +1 6.38905656 +1
Ru 2.85208118 +1 3.56435740 +1 6.45918470 +1
Br 1.04697773 +1 1.57554485 +1 6.31554450 +1
Br -2.40963278 +1 2.72193633 +1 4.59125268 +1
Br 1.14412873 +1 4.74722168 +1 4.68895249 +1
Br -2.43209404 +1 5.77729426 +1 6.50579809 +1
Br 1.08627913 +1 4.56434437 +1 8.26336888 +1
Br -2.42345685 +1 2.56679114 +1 8.06902272 +1
Ru 6.35020922 +1 3.60955039 +1 6.48033976 +1
Ru 9.86577867 +1 3.81234706 +1 6.44875427 +1
Br 8.18614220 +1 1.65595541 +1 6.35566933 +1
Br 4.62352269 +1 2.70530329 +1 4.60836032 +1
Br 8.05673901 +1 4.82841132 +1 4.73182404 +1
Br 4.57702543 +1 5.61268842 +1 6.56337038 +1
Br 8.07699602 +1 4.64870010 +1 8.30372248 +1
Br 4.60445156 +1 2.49555017 +1 8.23317975 +1
Tv 14.04037447 +1 0.11699037 +1 0.06849433 +1
Tv -0.00655435 +1 -7.40687320 +1 13.53773550 +1
Tv 0.07595247 +1 15.39963808 +1 0.28741503 +1