SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:42:06 2021
No. of days remaining = 364
Empirical Formula: C16 H32 Os2 Br8 S4 = 62 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Tetrabromo-bis(tetrahydrothiophene)-osmium (GOMXEL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -233.35956 KCAL/MOL = -976.37639 KJ/MOL
H.o.F. per unit cell = -116.67978 KCAL, for 2 unit cells, unit cell = C8 H16 Os1 Br4 S2
TOTAL ENERGY = -5652.59797 EV
ELECTRONIC ENERGY = -14935867.72089 EV
CORE-CORE REPULSION = 14930215.12292 EV
VOLUME OF UNIT CELL = 826.739 CUBIC ANGSTROMS
DENSITY = 2.756 GRAMS/CC
A = 13.516 ANGSTROMS
B = 7.335 ANGSTROMS
C = 8.554 ANGSTROMS
ALPHA = 89.636 DEGREES
BETA = 102.898 DEGREES
GAMMA = 90.116 DEGREES
GRADIENT NORM = 9.28163 = 1.17877 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.648927 EV
HOMO LUMO ENERGIES (EV) = -9.649 -3.147
MOLECULAR WEIGHT = 1372.3008
Pressure required to constrain translation vectors
Tv( 63) Pressure: 0.25 GPa
Tv( 64) Pressure: 0.10 GPa
Tv( 65) Pressure: 0.41 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 7 MINUTES AND 30.227 SECONDS
COMPUTATION TIME = 7 MINUTES AND 20.684 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Tetrabromo-bis(tetrahydrothiophene)-osmium (GOMXEL)
Os 0.43437980 +1 -0.05298302 +1 0.14533600 +1
Br 3.09020519 +1 -0.32806429 +1 0.34957678 +1
Br 0.54651404 +1 2.51725346 +1 -0.62949043 +1
S 0.24624495 +1 0.49659730 +1 2.20589584 +1
C 1.32919723 +1 0.04025301 +1 3.65706383 +1
C 1.02386709 +1 1.09286187 +1 4.70473615 +1
C 0.53625718 +1 2.39982250 +1 4.05661230 +1
C -0.40755600 +1 2.10711164 +1 2.91024127 +1
H 2.38871524 +1 0.01688827 +1 3.34441869 +1
H 1.06369363 +1 -0.98585649 +1 3.99148378 +1
H 1.92889851 +1 1.29242793 +1 5.31824362 +1
H 0.25980551 +1 0.72086356 +1 5.42272560 +1
H 1.39748171 +1 3.01625288 +1 3.71992604 +1
H 0.03788728 +1 3.03191373 +1 4.82290782 +1
H -1.45319188 +1 1.93167792 +1 3.22869348 +1
H -0.41761277 +1 2.88768520 +1 2.12678907 +1
Br -2.22140269 +1 0.22387276 +1 -0.05301434 +1
Br 0.30442098 +1 -2.61851052 +1 0.92792224 +1
S -2.84376959 +1 -2.32076825 +1 4.30688054 +1
C -3.95759633 +1 -1.85884162 +1 2.88004354 +1
C -3.65267748 +1 -2.89399555 +1 1.81479587 +1
C -3.15641479 +1 -4.20975224 +1 2.43930767 +1
C -2.20682249 +1 -3.93192449 +1 3.58562018 +1
H -1.16100373 +1 -3.76288530 +1 3.26347186 +1
H -2.20174382 +1 -4.71814652 +1 4.36314354 +1
H -4.01360339 +1 -4.83451328 +1 2.77174888 +1
H -2.65842736 +1 -4.82563828 +1 1.65904223 +1
H -4.55959945 +1 -3.08968162 +1 1.20264633 +1
H -2.89565183 +1 -2.50705410 +1 1.09687883 +1
H -5.01231569 +1 -1.85681939 +1 3.21101925 +1
H -3.71690672 +1 -0.82315877 +1 2.55606387 +1
Os -7.32309244 +1 2.14776055 +1 0.78970316 +1
Br -8.99068016 +1 2.89691923 +1 -1.17077004 +1
Br -6.17394069 +1 0.19212809 +1 -0.65094428 +1
S -5.29927735 +1 2.52743462 +1 -4.62717008 +1
C -7.16282548 +1 2.59605013 +1 -4.70074296 +1
C -7.60867591 +1 1.17358331 +1 -4.42333260 +1
C -6.51876904 +1 0.15919247 +1 -4.80838273 +1
C -5.15416450 +1 0.67141664 +1 -4.40080575 +1
H -7.48837233 +1 2.98160654 +1 -5.68379947 +1
H -7.52050803 +1 3.31290301 +1 -3.92957089 +1
H -8.54308270 +1 0.95291907 +1 -4.98222333 +1
H -7.86738233 +1 1.04808986 +1 -3.34848933 +1
H -6.55813268 +1 -0.06522684 +1 -5.89594002 +1
H -6.72874693 +1 -0.81872532 +1 -4.32341663 +1
H -4.91015091 +1 0.48626570 +1 -3.33652743 +1
H -4.32549955 +1 0.27332560 +1 -5.01569423 +1
Br -5.65301328 +1 1.40343463 +1 2.75026532 +1
Br -8.46011675 +1 4.09975112 +1 2.23966408 +1
S -5.87093740 +1 3.48477114 +1 -0.04557409 +1
C -4.01185878 +1 3.40277289 +1 0.11543790 +1
C -3.54572951 +1 4.81709563 +1 -0.16982328 +1
C -4.63305021 +1 5.84749864 +1 0.17967649 +1
C -5.99841799 +1 5.34676082 +1 -0.23986403 +1
H -6.23824170 +1 5.55192579 +1 -1.30129836 +1
H -6.82647204 +1 5.74215471 +1 0.37774536 +1
H -4.61010104 +1 6.08872789 +1 1.26393289 +1
H -4.40355953 +1 6.81546491 +1 -0.31732462 +1
H -2.62157705 +1 5.03654676 +1 0.40651231 +1
H -3.25905973 +1 4.92513293 +1 -1.23896047 +1
H -3.73373309 +1 3.03635128 +1 1.12057920 +1
H -3.62367388 +1 2.66554710 +1 -0.62125998 +1
Tv 11.36446665 +1 2.20402972 +1 6.97737824 +1
Tv 3.46896320 +1 1.73358256 +1 -6.22652826 +1
Tv 0.58988916 +1 -8.28602095 +1 -2.04243791 +1