SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:29:47 2021
No. of days remaining = 364
Empirical Formula: C24 H16 N4 O4 Os2 Br4 = 54 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Dicarbonyl-dibromo-(2,2'-bipyridine)-osmium (NIKPED)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -187.01979 KCAL/MOL = -782.49079 KJ/MOL
H.o.F. per unit cell = -93.50989 KCAL, for 2 unit cells, unit cell = C12 H8 N2 O2 Os1 Br2
TOTAL ENERGY = -6744.29921 EV
ELECTRONIC ENERGY = -16266193.48904 EV
CORE-CORE REPULSION = 16259449.18983 EV
VOLUME OF UNIT CELL = 729.193 CUBIC ANGSTROMS
DENSITY = 2.561 GRAMS/CC
A = 12.517 ANGSTROMS
B = 7.256 ANGSTROMS
C = 8.288 ANGSTROMS
ALPHA = 89.069 DEGREES
BETA = 104.278 DEGREES
GAMMA = 89.095 DEGREES
GRADIENT NORM = 8.96809 = 1.22040 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 8.870515 EV
HOMO LUMO ENERGIES (EV) = -8.871 -1.961
MOLECULAR WEIGHT = 1124.4308
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.18 GPa
Tv( 56) Pressure: -0.05 GPa
Tv( 57) Pressure: 0.43 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 4 MINUTES AND 20.504 SECONDS
COMPUTATION TIME = 4 MINUTES AND 14.944 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Dicarbonyl-dibromo-(2,2'-bipyridine)-osmium (NIKPED)
Os 0.06570473 +1 -0.07975028 +1 -0.00631567 +1
Br 2.76598967 +1 0.09180604 +1 0.38516276 +1
Br -2.61954412 +1 0.18612714 +1 -0.39189808 +1
O -0.34769546 +1 -1.57990198 +1 2.51080263 +1
O 0.23283281 +1 -2.55737257 +1 -1.61697178 +1
N 0.20642787 +1 1.16785377 +1 -1.65853811 +1
N 0.06025755 +1 1.78139189 +1 0.89491768 +1
C -0.16850068 +1 -0.98280878 +1 1.52340677 +1
C 0.16382757 +1 -1.58058993 +1 -0.98190392 +1
C 0.23857324 +1 0.80857590 +1 -2.97595540 +1
H 0.32763179 +1 -0.26739327 +1 -3.20689299 +1
C 0.16182206 +1 1.73677133 +1 -4.02018401 +1
H 0.16742045 +1 1.38203566 +1 -5.05471696 +1
C 0.06854827 +1 3.09093774 +1 -3.73158704 +1
H -0.03256698 +1 3.83233830 +1 -4.53268533 +1
C 0.08772821 +1 3.49106553 +1 -2.39632010 +1
H 0.02610615 +1 4.55364401 +1 -2.14061319 +1
C 0.15457192 +1 2.52569605 +1 -1.39398931 +1
C 0.14858705 +1 2.87059261 +1 0.04294924 +1
C 0.24333875 +1 4.18213098 +1 0.50130848 +1
H 0.33319571 +1 5.02194761 +1 -0.19717255 +1
C 0.23156373 +1 4.42540043 +1 1.87391287 +1
H 0.32486988 +1 5.44458490 +1 2.24769477 +1
C 0.11571164 +1 3.35214346 +1 2.74441164 +1
H 0.08316598 +1 3.49842171 +1 3.82841780 +1
C 0.04668218 +1 2.05268438 +1 2.23205849 +1
H -0.01410653 +1 1.19775612 +1 2.92948884 +1
Os 4.02529965 +1 -1.72820833 +1 -5.86899402 +1
Br 4.65491055 +1 -2.30014238 +1 -8.47001598 +1
Br 3.25226935 +1 -0.81269568 +1 -3.42134000 +1
O 1.87891198 +1 -3.76285413 +1 -5.89522614 +1
O 5.97558774 +1 -3.63058070 +1 -4.71338988 +1
N 5.33337327 +1 -0.11327888 +1 -5.79895622 +1
N 2.88275839 +1 -0.25112845 +1 -6.75785939 +1
C 2.72320936 +1 -2.95657678 +1 -5.90377724 +1
C 5.20948711 +1 -2.87514007 +1 -5.16660394 +1
C 6.58950212 +1 -0.07417014 +1 -5.26467164 +1
H 7.03830715 +1 -1.03286391 +1 -4.94975342 +1
C 7.31000533 +1 1.11453562 +1 -5.10316830 +1
H 8.30397787 +1 1.08099971 +1 -4.64823919 +1
C 6.75287322 +1 2.31861701 +1 -5.50749161 +1
H 7.28442844 +1 3.26565160 +1 -5.35659616 +1
C 5.49087947 +1 2.30423067 +1 -6.09947764 +1
H 5.03291992 +1 3.24266314 +1 -6.42950304 +1
C 4.81636769 +1 1.09308146 +1 -6.23927073 +1
C 3.48005507 +1 0.99469736 +1 -6.86249174 +1
C 2.89013973 +1 2.06096445 +1 -7.53499595 +1
H 3.39709917 +1 3.02839907 +1 -7.61897347 +1
C 1.63781164 +1 1.88616557 +1 -8.12218559 +1
H 1.17765246 +1 2.70196147 +1 -8.67893171 +1
C 1.00707044 +1 0.65774382 +1 -8.00367102 +1
H 0.01609599 +1 0.48527074 +1 -8.43281211 +1
C 1.65164192 +1 -0.38582593 +1 -7.33016418 +1
H 1.15648970 +1 -1.37060639 +1 -7.25342671 +1
Tv -7.91217133 +1 9.08728945 +1 3.38866529 +1
Tv 3.90324502 +1 1.33009815 +1 5.96986984 +1
Tv -3.01543280 +1 -6.80238414 +1 3.65082411 +1