SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:14:58 2021
No. of days remaining = 364
Empirical Formula: C8 H10 N2 O2 W2 F18 Cs2 = 44 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1432.44938 KCAL/MOL = -5993.36821 KJ/MOL
H.o.F. per unit cell = -716.22469 KCAL, for 2 unit cells, unit cell = C4 H5 N1 O1 W1 F9 Cs1
TOTAL ENERGY = -10874.90220 EV
ELECTRONIC ENERGY = -17880434.93599 EV
CORE-CORE REPULSION = 17869560.03379 EV
VOLUME OF UNIT CELL = 795.313 CUBIC ANGSTROMS
DENSITY = 2.384 GRAMS/CC
A = 6.404 ANGSTROMS
B = 16.239 ANGSTROMS
C = 7.840 ANGSTROMS
ALPHA = 79.166 DEGREES
BETA = 92.216 DEGREES
GAMMA = 96.622 DEGREES
GRADIENT NORM = 4.45963 = 0.67231 PER ATOM
NO. OF FILLED LEVELS = 102
IONIZATION POTENTIAL = 12.523104 EV
HOMO LUMO ENERGIES (EV) = -12.523 -0.101
MOLECULAR WEIGHT = 1141.6612
Pressure required to constrain translation vectors
Tv( 45) Pressure: -0.00 GPa
Tv( 46) Pressure: -0.11 GPa
Tv( 47) Pressure: 0.05 GPa
SCF CALCULATIONS = 12
WALL-CLOCK TIME = 50.066 SECONDS
COMPUTATION TIME = 49.419 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cesium hexafluoro-2,2,2-trifluoroethoxy-tungsten(vi) acetonitrile solvate (JONCA)
W 0.62847907 +1 0.23994101 +1 0.38083801 +1
F 0.88236628 +1 -1.38025787 +1 -0.55551803 +1
F 0.23311948 +1 2.08297623 +1 0.11330823 +1
F -1.11745658 +1 -0.28490511 +1 0.78679231 +1
F 0.49911336 +1 1.04941961 +1 2.08440249 +1
F 1.27861921 +1 -1.02794779 +1 1.61206573 +1
F -0.09026333 +1 0.46745831 +1 -1.35922459 +1
F 5.40998999 +1 2.30151914 +1 -0.78692985 +1
F 4.99885059 +1 1.21964596 +1 0.97747525 +1
F 4.86928205 +1 0.26254942 +1 -0.89737081 +1
O 2.42088673 +1 0.64155542 +1 0.06220739 +1
C 3.08566245 +1 1.79939119 +1 -0.37207635 +1
H 2.84466749 +1 2.64893601 +1 0.30501825 +1
H 2.78186932 +1 2.01058623 +1 -1.42212046 +1
C 4.57826487 +1 1.39834653 +1 -0.27273196 +1
W -4.64660014 +1 -2.59158575 +1 -2.02776732 +1
F -4.91901278 +1 -0.97336178 +1 -1.09399078 +1
F -4.25967480 +1 -4.43499082 +1 -1.74422984 +1
F -2.90133930 +1 -2.05975571 +1 -2.42611258 +1
F -4.50233178 +1 -3.41190652 +1 -3.72368842 +1
F -5.29522437 +1 -1.33341940 +1 -3.26865525 +1
F -3.92122719 +1 -2.80896227 +1 -0.28789776 +1
F -9.43148619 +1 -4.64250494 +1 -0.84890099 +1
F -9.03169638 +1 -3.55267304 +1 -2.61100661 +1
F -8.87564416 +1 -2.60741313 +1 -0.73246246 +1
O -6.43884529 +1 -2.99398511 +1 -1.70600539 +1
C -7.10818099 +1 -4.15371162 +1 -1.28562891 +1
H -6.87729483 +1 -4.99377404 +1 -1.97760538 +1
H -6.79915595 +1 -4.38364204 +1 -0.24088673 +1
C -8.59921692 +1 -3.74166525 +1 -1.36623717 +1
Cs -1.24548422 +1 -4.36014291 +1 1.42509433 +1
Cs -4.26925407 +1 -0.45817507 +1 2.59080467 +1
N 1.85782803 +1 -4.47898382 +1 1.49619461 +1
C 2.71554756 +1 -3.80319945 +1 1.10612809 +1
C 3.78067157 +1 -2.97737051 +1 0.62355865 +1
H 3.51874709 +1 -2.47863119 +1 -0.33544860 +1
H 4.71181672 +1 -3.54739433 +1 0.44540693 +1
H 4.02847468 +1 -2.15760799 +1 1.33077817 +1
N -5.87536236 +1 2.10812206 +1 -3.11016596 +1
C -6.74031080 +1 1.43601901 +1 -2.72878896 +1
C -7.81491443 +1 0.61446995 +1 -2.26042482 +1
H -7.57076925 +1 0.12011833 +1 -1.29534346 +1
H -8.75021390 +1 1.18414429 +1 -2.10300060 +1
H -8.05019106 +1 -0.20850940 +1 -2.96901891 +1
Tv 1.50314656 +1 2.47827380 +1 -5.71067227 +1
Tv 15.16372794 +1 -0.76268936 +1 5.76033579 +1
Tv 0.59051036 +1 6.97830618 +1 3.52372791 +1