SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 15:01:33 2021
No. of days remaining = 364
Empirical Formula: C12 O12 Os4 Cl12 Cs4 = 44 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1226.00942 KCAL/MOL = -5129.62339 KJ/MOL
H.o.F. per unit cell = -306.50235 KCAL, for 4 unit cells, unit cell = C3 O3 Os1 Cl3 Cs1
TOTAL ENERGY = -9789.39419 EV
ELECTRONIC ENERGY = -16217988.03276 EV
CORE-CORE REPULSION = 16208198.63857 EV
VOLUME OF UNIT CELL = 1056.685 CUBIC ANGSTROMS
DENSITY = 3.228 GRAMS/CC
A = 10.971 ANGSTROMS
B = 9.185 ANGSTROMS
C = 10.502 ANGSTROMS
ALPHA = 90.169 DEGREES
BETA = 92.144 DEGREES
GAMMA = 87.655 DEGREES
GRADIENT NORM = 4.96519 = 0.74853 PER ATOM
NO. OF FILLED LEVELS = 120
IONIZATION POTENTIAL = 9.309085 EV
HOMO LUMO ENERGIES (EV) = -9.309 -0.502
MOLECULAR WEIGHT = 2053.9824
Pressure required to constrain translation vectors
Tv( 45) Pressure: 0.02 GPa
Tv( 46) Pressure: 0.12 GPa
Tv( 47) Pressure: -0.12 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 3 MINUTES AND 35.672 SECONDS
COMPUTATION TIME = 3 MINUTES AND 31.356 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
fac-Cesium trichloro-tricarbonyl-osmium(ii) (PENJOO)
Os -0.12874571 +1 -0.12910626 +1 -0.06879011 +1
Cl 2.72520951 +1 -0.68282866 +1 -0.33909646 +1
Cl 0.28617670 +1 2.70020103 +1 0.10265628 +1
Cl -0.54724117 +1 -0.78684904 +1 2.78818572 +1
C -1.94777781 +1 -0.04568623 +1 0.04948911 +1
C 0.04531407 +1 -1.96081294 +1 0.11996867 +1
C 0.00904517 +1 -0.00448435 +1 -1.89329379 +1
O -3.09710533 +1 -0.07081314 +1 0.16493405 +1
O 0.21690325 +1 -3.08738745 +1 0.26894518 +1
O 0.13159920 +1 -0.03839041 +1 -3.03876183 +1
Os -2.20244675 +1 -2.77953716 +1 4.94109908 +1
Cl -5.08876364 +1 -2.39193279 +1 4.54664896 +1
Cl -2.50315711 +1 -5.47198039 +1 5.85991416 +1
Cl -1.95399923 +1 -2.53571706 +1 -1.58193800 +1
C -0.37681095 +1 -2.78441959 +1 4.96839063 +1
C -2.42553627 +1 -0.96450257 +1 4.68474352 +1
C -2.46042667 +1 -3.33898111 +1 3.21116534 +1
O 0.77489763 +1 -2.69385652 +1 5.00702308 +1
O -2.62752501 +1 0.16228670 +1 4.57205517 +1
O -2.66256764 +1 -3.57921259 +1 2.10254664 +1
Os 2.76999863 +1 -5.19376507 +1 2.76474767 +1
Cl -0.08594774 +1 -4.64726233 +1 3.02607392 +1
Cl 2.34905053 +1 -8.02759863 +1 2.57332481 +1
Cl 3.22448172 +1 -4.55824570 +1 -0.09859590 +1
C 4.58885159 +1 -5.27967341 +1 2.63429574 +1
C 2.60066061 +1 -3.36249614 +1 2.57646870 +1
C 2.63811873 +1 -5.31484388 +1 4.59015262 +1
O 5.73659494 +1 -5.25437500 +1 2.50524554 +1
O 2.43199403 +1 -2.23627328 +1 2.42270411 +1
O 2.51883383 +1 -5.27961685 +1 5.73600770 +1
Os 4.85270560 +1 -2.53440819 +1 -2.25231001 +1
Cl 7.74058031 +1 -2.91086129 +1 -1.86424367 +1
Cl 5.14465531 +1 0.16072798 +1 -3.18634967 +1
Cl 4.60678767 +1 -2.77167192 +1 4.25968343 +1
C 3.02753045 +1 -2.53862671 +1 -2.28378277 +1
C 5.08302406 +1 -4.34935008 +1 -2.00024482 +1
C 5.10537915 +1 -1.97832559 +1 -0.51998983 +1
O 1.87643231 +1 -2.63707869 +1 -2.32417967 +1
O 5.29044147 +1 -5.47600906 +1 -1.89670838 +1
O 5.30489279 +1 -1.73753662 +1 0.58892121 +1
Cs 4.32583813 +1 -8.72609366 +1 -0.39634227 +1
Cs 3.33088032 +1 1.27351141 +1 2.91854917 +1
Cs -1.68312227 +1 3.41988975 +1 3.08402313 +1
Cs -0.68711746 +1 -6.60138772 +1 -0.22202220 +1
Tv -10.14608506 +1 4.15174946 +1 -0.43678809 +1
Tv -0.44985350 +1 -1.06480314 +1 -9.11163416 +1
Tv 4.35531167 +1 9.46928729 +1 -1.29034785 +1