SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:00:17 2021
No. of days remaining = 365
Empirical Formula: Ru16 Cl48 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium(iii) trichloride (RuCl3) (ICSD 414040)
h=-49.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4545.32951 KCAL/MOL = -19017.65867 KJ/MOL
H.o.F. per unit cell = -284.08309 KCAL, for 16 unit cells, unit cell = Ru1 Cl3
TOTAL ENERGY = -16563.89881 EV
ELECTRONIC ENERGY = -48965426.18968 EV
CORE-CORE REPULSION = 48948862.29087 EV
VOLUME OF UNIT CELL = 316.529 CUBIC ANGSTROMS
DENSITY = 2.176 GRAMS/CC
A = 5.277 ANGSTROMS
B = 19.030 ANGSTROMS
C = 16.507 ANGSTROMS
ALPHA = 165.116 DEGREES
BETA = 53.449 DEGREES
GAMMA = 130.830 DEGREES
VOLUME OF CLUSTER = 2532.23302 ANGSTROMS**3 = 1524.945 CM**3/MOLE
GRADIENT NORM = 16.02442 = 2.00305 PER ATOM
NO. OF FILLED LEVELS = 232
IONIZATION POTENTIAL = 12.207736 EV
HOMO LUMO ENERGIES (EV) = -12.208 -7.434
MOLECULAR WEIGHT = 3318.8640
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.05 GPa
Tv( 66) Pressure: 0.57 GPa
Tv( 67) Pressure: 0.24 GPa
SCF CALCULATIONS = 343
WALL-CLOCK TIME = 6 HOURS 51 MINUTES AND 12.254 SECONDS
COMPUTATION TIME = 6 HOURS 43 MINUTES AND 43.562 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ruthenium(iii) trichloride (RuCl3) (ICSD 414040)
h=-49.0 hr=crc
Ru 0.27901077 +1 0.34218057 +1 -2.08666027 +1
Ru 4.89257989 +1 0.83054994 +1 -0.10625359 +1
Cl 2.78708374 +1 4.11349558 +1 -0.22104418 +1
Cl -1.23584771 +1 -1.54598992 +1 0.13238655 +1
Cl 3.64133350 +1 -1.47515614 +1 -0.26560204 +1
Cl 0.37738704 +1 -0.42424845 +1 -0.49514467 +1
Cl 4.58633593 +1 0.69709484 +1 -2.34479209 +1
Cl 2.84812533 +1 1.21665971 +1 -0.10320171 +1
Ru 4.83962945 +1 -3.27649229 +1 0.50194608 +1
Ru 9.33502924 +1 -0.15032481 +1 -2.05350266 +1
Cl 6.33756173 +1 -3.29341691 +1 -0.89516912 +1
Cl 6.49829702 +1 -0.37448791 +1 -0.41744414 +1
Cl 5.45774778 +1 -5.15439900 +1 1.29696514 +1
Cl 3.49398739 +1 -4.29887289 +1 -0.83627413 +1
Cl 9.27504187 +1 1.43957881 +1 -2.63027914 +1
Cl 5.62422572 +1 2.75039445 +1 -0.48842012 +1
Ru 1.06695487 +1 -3.27477746 +1 3.22881678 +1
Ru 4.46015497 +1 -1.32289465 +1 5.72994539 +1
Cl 0.86098101 +1 -1.34278963 +1 2.18248567 +1
Cl 0.15323694 +1 -4.09245797 +1 1.49127260 +1
Cl -0.70867090 +1 -2.84572524 +1 4.24648233 +1
Cl -2.59847919 +1 -4.31029423 +1 5.90167250 +1
Cl 1.11144246 +1 -5.32563404 +1 3.91866166 +1
Cl 2.99387352 +1 -3.62989311 +1 1.89938391 +1
Ru 5.52857534 +1 -1.42521037 +1 7.47826775 +1
Ru 6.84007861 +1 -1.79887590 +1 5.92213513 +1
Cl 8.20914877 +1 -0.93182363 +1 5.95787490 +1
Cl 3.48063143 +1 -0.00898677 +1 6.44626044 +1
Cl 6.72183706 +1 -2.40852959 +1 7.42923304 +1
Cl 4.21453536 +1 -2.27147482 +1 6.93859780 +1
Cl 5.65512920 +1 -2.17557210 +1 4.83251664 +1
Cl 2.44755245 +1 -2.69970755 +1 4.58351435 +1
Ru -0.95634660 +1 5.08727219 +1 0.46311276 +1
Ru 2.34796801 +1 6.39302129 +1 0.27777748 +1
Cl 0.40853252 +1 5.78786003 +1 -0.48821569 +1
Cl -1.25235436 +1 6.98832174 +1 1.69539462 +1
Cl 0.25638352 +1 4.62086739 +1 2.28274262 +1
Cl -3.07186835 +1 4.21824595 +1 1.76854649 +1
Cl -0.85447302 +1 3.12974537 +1 -0.12053936 +1
Cl -2.51120360 +1 5.76313112 +1 -0.91029986 +1
Ru 4.38309744 +1 7.91053818 +1 0.26445240 +1
Ru 6.60860246 +1 6.24946288 +1 1.00170609 +1
Cl 6.59785366 +1 8.26994858 +1 -0.06156707 +1
Cl 4.04574509 +1 9.77077431 +1 1.41871478 +1
Cl 6.64499387 +1 6.81720761 +1 2.85620575 +1
Cl 3.43113221 +1 6.49382689 +1 1.64853388 +1
Cl 5.14739097 +1 5.77260068 +1 -0.85505614 +1
Cl 3.24536353 +1 8.06360903 +1 -1.07866485 +1
Ru 0.34890647 +1 1.49060774 +1 3.75440586 +1
Ru 4.45180534 +1 0.92415382 +1 5.38703779 +1
Cl 3.29698836 +1 2.20474237 +1 4.40766358 +1
Cl -2.78403183 +1 1.20269009 +1 6.95255325 +1
Cl 1.09190238 +1 -0.01860592 +1 4.68254013 +1
Cl -1.63910467 +1 1.39969635 +1 3.80228026 +1
Cl 0.93000981 +1 1.73423991 +1 1.95277161 +1
Cl 0.56038997 +1 3.21318992 +1 4.75824716 +1
Ru 5.82990047 +1 -0.47156812 +1 4.48000436 +1
Ru 7.34729336 +1 0.27913197 +1 5.40764699 +1
Cl 7.22970981 +1 -0.39805681 +1 3.82598683 +1
Cl 5.87542237 +1 1.34699695 +1 4.72984174 +1
Cl 5.79041360 +1 -0.33738928 +1 6.15751472 +1
Cl 4.20569574 +1 -0.38988928 +1 4.22988452 +1
Cl 5.57530740 +1 -2.11409232 +1 1.98584107 +1
Cl 5.12035858 +1 0.98820517 +1 1.89806740 +1
Tv 10.51148550 +1 0.49354056 +1 -0.81259887 +1
Tv -22.54893740 +1 -26.49475285 +1 15.43321371 +1
Tv 18.00965409 +1 27.01081299 +1 -6.00388189 +1