SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:29:58 2021
No. of days remaining = 364
Empirical Formula: C12 H18 N4 Ru K Cl6 = 42 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(ii)) (SIBPOJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -175.90322 KCAL/MOL = -735.97906 KJ/MOL
H.o.F. per unit cell = -175.90322 KCAL, for 1 unit cells, unit cell = C12 H18 N4 RuKCl6
TOTAL ENERGY = -4297.88508 EV
ELECTRONIC ENERGY = -11028540.02194 EV
CORE-CORE REPULSION = 11024242.13687 EV
VOLUME OF UNIT CELL = 498.418 CUBIC ANGSTROMS
DENSITY = 1.903 GRAMS/CC
A = 7.434 ANGSTROMS
B = 9.898 ANGSTROMS
C = 7.487 ANGSTROMS
ALPHA = 66.565 DEGREES
BETA = 83.334 DEGREES
GAMMA = 93.571 DEGREES
GRADIENT NORM = 3.99819 = 0.61693 PER ATOM
(SZ) = 0.500000
(S**2) = 5.000260
NO. OF ALPHA ELECTRONS = 69
NO. OF BETA ELECTRONS = 68
IONIZATION POTENTIAL = 7.001555 EV
ALPHA SOMO LUMO (EV) = -7.002 -2.818
BETA SOMO LUMO (EV) = -8.003 -0.766
MOLECULAR WEIGHT = 571.1873
Pressure required to constrain translation vectors
Tv( 43) Pressure: 0.02 GPa
Tv( 44) Pressure: 0.04 GPa
Tv( 45) Pressure: -0.16 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 3 MINUTES AND 10.391 SECONDS
COMPUTATION TIME = 3 MINUTES AND 6.145 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(bis(2-Amino-6-methylpyridine) hexakis(mu-2-chloro)-potassium-ruthenium(ii)) (SIBPOJ)
Ru 0.15823279 +1 0.06432368 +1 -0.14293675 +1
K -2.24833507 +1 1.62210068 +1 2.38414766 +1
Cl -0.43670116 +1 -0.44149611 +1 -2.27865181 +1
Cl 0.93486904 +1 -2.04717573 +1 0.32148324 +1
Cl 2.33003737 +1 0.67208289 +1 -0.37586883 +1
Cl 0.62350144 +1 0.49392983 +1 2.24676740 +1
Cl -0.87191229 +1 2.08686968 +1 -0.35947210 +1
Cl -2.17492189 +1 -0.66111440 +1 0.33667380 +1
N -3.29985086 +1 -1.87552597 +1 -2.11386887 +1
N -2.63372346 +1 -3.56778496 +1 -0.63163392 +1
C -3.60274003 +1 -2.97613827 +1 -1.35479978 +1
C -4.95014528 +1 -3.52914321 +1 -1.41012270 +1
H -5.17135085 +1 -4.45531227 +1 -0.89211710 +1
C -5.95485913 +1 -2.83533666 +1 -2.12392639 +1
H -6.96869658 +1 -3.24336544 +1 -2.09764387 +1
C -5.65497910 +1 -1.70158213 +1 -2.81044343 +1
H -6.39383120 +1 -1.13438556 +1 -3.37720662 +1
C -4.28562254 +1 -1.17753098 +1 -2.79341644 +1
C -3.91864969 +1 0.12412727 +1 -3.37334212 +1
H -4.80500549 +1 0.71825901 +1 -3.64163511 +1
H -3.29868338 +1 0.01513700 +1 -4.28315716 +1
H -3.33620902 +1 0.74270433 +1 -2.66601050 +1
H -2.36003026 +1 -1.44654515 +1 -2.05194109 +1
H -1.72570432 +1 -3.13249152 +1 -0.47727225 +1
H -2.84378897 +1 -4.37678126 +1 -0.01646792 +1
N -8.17415382 +1 -0.16331098 +1 -0.16961073 +1
N -8.83124433 +1 1.52328412 +1 -1.66379963 +1
C -7.86681159 +1 0.92977704 +1 -0.93828579 +1
C -6.51199851 +1 1.46680967 +1 -0.90382036 +1
H -6.28701972 +1 2.38488644 +1 -1.43721099 +1
C -5.50626431 +1 0.76963908 +1 -0.19280180 +1
H -4.48621663 +1 1.16430214 +1 -0.23255763 +1
C -5.81187963 +1 -0.35649416 +1 0.50124852 +1
H -5.07066088 +1 -0.93026002 +1 1.05957104 +1
C -7.18703067 +1 -0.86361294 +1 0.50568619 +1
C -7.56342272 +1 -2.15182946 +1 1.11061543 +1
H -6.68851721 +1 -2.71140803 +1 1.47188748 +1
H -8.25498403 +1 -2.02660594 +1 1.96397677 +1
H -8.07796145 +1 -2.80878488 +1 0.38605207 +1
H -9.13303169 +1 -0.56582472 +1 -0.18290042 +1
H -9.75290901 +1 1.11459740 +1 -1.79127623 +1
H -8.61209335 +1 2.32336967 +1 -2.29020871 +1
Tv 3.65558675 +1 6.11724681 +1 -2.11542949 +1
Tv 7.93404410 +1 -3.97442561 +1 4.38353825 +1
Tv 4.66182529 +1 -3.38351107 +1 -4.78245161 +1