SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 15:15:53 2021
No. of days remaining = 364
Empirical Formula: C20 H24 N12 O6 Ru S2 F6 = 71 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -500.85067 KCAL/MOL = -2095.55918 KJ/MOL
H.o.F. per unit cell = -500.85067 KCAL, for 1 unit cells, unit cell = C20 H24 N12 O6 RuS2 F6
TOTAL ENERGY = -10159.04818 EV
ELECTRONIC ENERGY = -28754216.06642 EV
CORE-CORE REPULSION = 28744057.01824 EV
VOLUME OF UNIT CELL = 811.560 CUBIC ANGSTROMS
DENSITY = 1.653 GRAMS/CC
A = 8.658 ANGSTROMS
B = 9.729 ANGSTROMS
C = 10.769 ANGSTROMS
ALPHA = 114.242 DEGREES
BETA = 96.954 DEGREES
GAMMA = 95.014 DEGREES
GRADIENT NORM = 8.90570 = 1.05691 PER ATOM
NO. OF FILLED LEVELS = 131
IONIZATION POTENTIAL = 6.141794 EV
HOMO LUMO ENERGIES (EV) = -6.142 0.157
MOLECULAR WEIGHT = 807.6668
Pressure required to constrain translation vectors
Tv( 72) Pressure: 0.32 GPa
Tv( 73) Pressure: 0.26 GPa
Tv( 74) Pressure: 0.03 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 5 MINUTES AND 36.734 SECONDS
COMPUTATION TIME = 5 MINUTES AND 28.405 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
hexakis(Imidazole)-ruthenium(ii) bis(trifluoromethanesulfonate) (BIXCEQ)
Ru 0.10092941 +1 -0.05895774 +1 -0.02400134 +1
N 0.64367685 +1 2.19006572 +1 0.01673871 +1
N 0.16239597 +1 4.35680123 +1 -0.29867854 +1
N 1.98019293 +1 0.04378446 +1 1.37880232 +1
N 4.19190972 +1 -0.31075969 +1 1.52398228 +1
N 0.81906749 +1 0.42540001 +1 -2.19730875 +1
N 1.50758580 +1 -0.31453702 +1 -4.19998214 +1
C -0.36159446 +1 3.09446349 +1 -0.07355023 +1
C 1.54595135 +1 4.23634732 +1 -0.33912504 +1
C 1.83637964 +1 2.88859381 +1 -0.13154600 +1
C 3.07642428 +1 -0.39267103 +1 0.71133779 +1
C 3.77427825 +1 0.18798360 +1 2.75228085 +1
C 2.39667147 +1 0.40080041 +1 2.65461377 +1
C 1.21182988 +1 -0.66803259 +1 -2.89293911 +1
C 1.29314988 +1 1.05256149 +1 -4.32259686 +1
C 0.86875322 +1 1.50425381 +1 -3.07279671 +1
H -0.36921978 +1 5.20475591 +1 -0.49305123 +1
H 5.14652786 +1 -0.54675297 +1 1.26360204 +1
H 1.72816848 +1 -0.95183853 +1 -4.95758552 +1
H -1.41652956 +1 2.86397682 +1 0.03918885 +1
H 2.20162062 +1 5.07259740 +1 -0.49532788 +1
H 2.78076208 +1 2.38441555 +1 -0.07902096 +1
H 3.04804875 +1 -0.75543497 +1 -0.30808031 +1
H 4.44123012 +1 0.36275365 +1 3.57662149 +1
H 1.71224531 +1 0.76837457 +1 3.39986731 +1
H 1.29698794 +1 -1.66230569 +1 -2.46534381 +1
H 1.46814960 +1 1.59926566 +1 -5.23466790 +1
H 0.60687895 +1 2.49657329 +1 -2.75884127 +1
N -0.45744057 +1 -2.30190563 +1 -0.07605640 +1
C 0.55298030 +1 -3.18942809 +1 0.08979829 +1
N 0.03642679 +1 -4.46230699 +1 0.26447712 +1
C -1.34789013 +1 -4.36612947 +1 0.19224504 +1
C -1.64529532 +1 -3.02171973 +1 -0.02956760 +1
H -2.59318082 +1 -2.53682879 +1 -0.15397464 +1
H -2.00014766 +1 -5.21328821 +1 0.29090266 +1
H 0.56562851 +1 -5.30281056 +1 0.49429967 +1
H 1.60721652 +1 -2.93524072 +1 0.06382715 +1
N -1.77409189 +1 -0.16250144 +1 -1.43027506 +1
C -2.87235149 +1 0.28391240 +1 -0.77363009 +1
N -3.98487674 +1 0.19089082 +1 -1.58987307 +1
C -3.56241969 +1 -0.32644809 +1 -2.80890658 +1
C -2.18601921 +1 -0.54051436 +1 -2.70151974 +1
H -1.49968002 +1 -0.92670572 +1 -3.43618400 +1
H -4.22657518 +1 -0.51204802 +1 -3.63356000 +1
H -4.93979820 +1 0.43103367 +1 -1.33747037 +1
H -2.84854773 +1 0.65825518 +1 0.24124090 +1
N -0.59297453 +1 -0.55183564 +1 2.15495465 +1
C -0.97702218 +1 0.54400274 +1 2.85172608 +1
N -1.24572632 +1 0.19742260 +1 4.16592163 +1
C -1.02165298 +1 -1.16782782 +1 4.29304854 +1
C -0.61744107 +1 -1.62512830 +1 3.03830926 +1
H -0.35217746 +1 -2.61745584 +1 2.72699211 +1
H -1.17966569 +1 -1.70957032 +1 5.21128380 +1
H -1.46755658 +1 0.83683987 +1 4.92143630 +1
H -1.07248542 +1 1.53555055 +1 2.42063647 +1
S -4.52292453 +1 -5.16984126 +1 3.80881284 +1
F -5.22251073 +1 -2.69825582 +1 2.79248103 +1
F -4.76954516 +1 -4.09177329 +1 1.29073891 +1
F -3.22650895 +1 -3.21143755 +1 2.42126189 +1
O -3.49399140 +1 -6.07869100 +1 3.28927739 +1
O -4.16116546 +1 -4.48503993 +1 5.04860927 +1
O -5.89932461 +1 -5.64722919 +1 3.68902891 +1
C -4.44001793 +1 -3.74382544 +1 2.53479371 +1
S -4.77528681 +1 3.05234371 +1 1.56920413 +1
F -3.95662620 +1 0.62472138 +1 2.61680709 +1
F -4.60779463 +1 1.97016828 +1 4.08778008 +1
F -6.00469504 +1 0.98730708 +1 2.85310781 +1
O -5.78584653 +1 3.95101680 +1 2.14074477 +1
O -5.17182611 +1 2.39323189 +1 0.32725250 +1
O -3.39270210 +1 3.52336213 +1 1.65495959 +1
C -4.82864462 +1 1.60850861 +1 2.82408641 +1
Tv 2.86487813 +1 -4.69940535 +1 6.68403890 +1
Tv 5.03051169 +1 7.98632633 +1 2.35749517 +1
Tv 4.50269384 +1 -5.92455301 +1 -7.78421661 +1