SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 18:33:26 2021
No. of days remaining = 364
Empirical Formula: C8 H36 N8 Cr2 F8 Cl2 = 64 atoms
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -823.83619 KCAL/MOL = -3446.93060 KJ/MOL
H.o.F. per unit cell = -411.91809 KCAL, for 2 unit cells, unit cell = C4 H18 N4 Cr1 F4 Cl1
TOTAL ENERGY = -7771.35547 EV
ELECTRONIC ENERGY = -17394466.16716 EV
CORE-CORE REPULSION = 17386694.81169 EV
VOLUME OF UNIT CELL = 569.069 CUBIC ANGSTROMS
DENSITY = 1.667 GRAMS/CC
A = 11.159 ANGSTROMS
B = 7.175 ANGSTROMS
C = 7.314 ANGSTROMS
ALPHA = 76.411 DEGREES
BETA = 89.973 DEGREES
GAMMA = 91.062 DEGREES
GRADIENT NORM = 17.39600 = 2.17450 PER ATOM
(SZ) = 3.000000
(S**2) = 12.023053
NO. OF ALPHA ELECTRONS = 98
NO. OF BETA ELECTRONS = 92
IONIZATION POTENTIAL = 8.982815 EV
ALPHA SOMO LUMO (EV) = -8.983 0.187
BETA SOMO LUMO (EV) = -10.786 0.167
MOLECULAR WEIGHT = 571.3112
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.12 GPa
Tv( 66) Pressure: -0.09 GPa
Tv( 67) Pressure: 0.33 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 3 MINUTES AND 19.438 SECONDS
COMPUTATION TIME = 3 MINUTES AND 17.975 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ethylenediammonium ethylenediamine-tetrafluoro-chromium(iii) chloride (DIYFEW)
Cr 0.04426406 +1 0.05967184 +1 0.02373544 +1
F 1.84491642 +1 -0.10609951 +1 0.00428202 +1
F 0.12778793 +1 1.86863165 +1 0.07771111 +1
F -1.76712616 +1 0.09908177 +1 -0.01155620 +1
F 0.09833171 +1 0.03904372 +1 -1.79380094 +1
N -0.14541616 +1 -2.06122675 +1 0.16854577 +1
C 0.70584767 +1 -2.44029138 +1 1.33385915 +1
C 0.57325441 +1 -1.43317935 +1 2.52173130 +1
N -0.03791802 +1 -0.11403302 +1 2.15141457 +1
Cr -5.54527233 +1 1.88673005 +1 -3.15220273 +1
F -3.73858415 +1 1.87628355 +1 -3.20216874 +1
F -5.56680093 +1 0.07919252 +1 -3.24293234 +1
F -7.34769586 +1 2.04305367 +1 -3.05868769 +1
F -5.46667682 +1 1.83297348 +1 -1.33584139 +1
N -5.59244552 +1 4.01604518 +1 -3.18675813 +1
C -4.70203322 +1 4.36927988 +1 -4.33590876 +1
C -4.80544893 +1 3.38235200 +1 -5.53921739 +1
N -5.62398554 +1 2.15904826 +1 -5.26420538 +1
N -2.87623103 +1 -1.86416862 +1 -6.21166447 +1
C -3.08642050 +1 -1.77825603 +1 -4.71763252 +1
C -2.35743301 +1 -0.56008010 +1 -4.14965829 +1
N -2.54424857 +1 -0.54896428 +1 -2.64799654 +1
N 2.74826013 +1 -0.89075373 +1 -2.53277866 +1
C 2.62597238 +1 -0.92941018 +1 -4.04079386 +1
C 3.28072538 +1 -2.19574555 +1 -4.59135956 +1
N 3.10334989 +1 -2.20919446 +1 -6.09597749 +1
Cl 2.96225409 +1 -3.68822809 +1 -1.45636690 +1
Cl -2.73844385 +1 -3.38329575 +1 -1.46589393 +1
H 0.15369272 +1 -2.59233716 +1 -0.66008683 +1
H -1.12960235 +1 -2.33088495 +1 0.34223555 +1
H 0.46513030 +1 -3.45946105 +1 1.69737211 +1
H 1.77457033 +1 -2.45587406 +1 0.99416666 +1
H -0.01901792 +1 -1.90881790 +1 3.33543243 +1
H 1.60185309 +1 -1.25183009 +1 2.91787130 +1
H 0.49849484 +1 0.65535668 +1 2.57832105 +1
H -0.99765605 +1 -0.05952205 +1 2.52443284 +1
H -5.26540228 +1 4.50039436 +1 -2.34200325 +1
H -6.55692507 +1 4.36328149 +1 -3.35929561 +1
H -3.64151633 +1 4.37817645 +1 -3.97111095 +1
H -4.93421803 +1 5.39529942 +1 -4.69567322 +1
H -3.76696720 +1 3.06584642 +1 -5.80930486 +1
H -5.22017074 +1 3.92716399 +1 -6.41615953 +1
H -5.21554848 +1 1.34939720 +1 -5.75320743 +1
H -6.57531583 +1 2.28403280 +1 -5.64135642 +1
H -3.06094619 +1 -2.82263469 +1 -6.53828835 +1
H -1.91575941 +1 -1.60414611 +1 -6.47725523 +1
H -3.52666761 +1 -1.21605934 +1 -6.70338075 +1
H -2.71663596 +1 -2.71511662 +1 -4.22082939 +1
H -4.18594388 +1 -1.71282683 +1 -4.51742684 +1
H -1.26426580 +1 -0.58906887 +1 -4.37620021 +1
H -2.75244060 +1 0.38449807 +1 -4.60930847 +1
H -1.94311163 +1 -1.28812193 +1 -2.21040586 +1
H -2.30022573 +1 0.37118062 +1 -2.26689164 +1
H -3.51695143 +1 -0.76748889 +1 -2.37935863 +1
H 2.03959471 +1 -1.51998028 +1 -2.10351488 +1
H 3.67695510 +1 -1.21423328 +1 -2.21620922 +1
H 2.59556597 +1 0.06281906 +1 -2.18483900 +1
H 1.54216980 +1 -0.88101389 +1 -4.30805234 +1
H 3.10467540 +1 -0.02395976 +1 -4.50179290 +1
H 2.83385423 +1 -3.11354138 +1 -4.13074718 +1
H 4.37294608 +1 -2.22946705 +1 -4.36234881 +1
H 3.26553960 +1 -3.15543609 +1 -6.46090376 +1
H 3.77539307 +1 -1.54442931 +1 -6.53577901 +1
H 2.15398370 +1 -1.91264940 +1 -6.37301468 +1
Tv 11.15353065 +1 -0.33668515 +1 -0.09553332 +1
Tv 0.05196835 +1 4.55505812 +1 5.54299733 +1
Tv -0.07933403 +1 -4.40059852 +1 5.84133994 +1