SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 18:20:51 2021
No. of days remaining = 364
Empirical Formula: C20 H48 N12 O8 Cu2 F12 = 102 atoms
MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Ethane-1,2-diamine-N,N')-copper(ii) bis(trifluoroacetate) (VIWMOE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1354.26638 KCAL/MOL = -5666.25054 KJ/MOL
H.o.F. per unit cell = -677.13319 KCAL, for 2 unit cells, unit cell = C10 H24 N6 O4 Cu1 F6
TOTAL ENERGY = -14656.77613 EV
ELECTRONIC ENERGY = -40188542.02475 EV
CORE-CORE REPULSION = 40173885.24863 EV
VOLUME OF UNIT CELL = 905.660 CUBIC ANGSTROMS
DENSITY = 1.723 GRAMS/CC
A = 12.162 ANGSTROMS
B = 9.708 ANGSTROMS
C = 8.591 ANGSTROMS
ALPHA = 68.984 DEGREES
BETA = 80.673 DEGREES
GAMMA = 73.491 DEGREES
GRADIENT NORM = 4.61984 = 0.45743 PER ATOM
(SZ) = 1.000000
(S**2) = 2.007135
NO. OF ALPHA ELECTRONS = 172
NO. OF BETA ELECTRONS = 170
IONIZATION POTENTIAL = 9.814488 EV
ALPHA SOMO LUMO (EV) = -10.378 0.665
BETA SOMO LUMO (EV) = -9.814 0.665
MOLECULAR WEIGHT = 939.7476
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.17 GPa
Tv( 104) Pressure: 0.06 GPa
Tv( 105) Pressure: -0.10 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 3 MINUTES AND 33.523 SECONDS
COMPUTATION TIME = 3 MINUTES AND 28.990 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Ethane-1,2-diamine-N,N')-copper(ii) bis(trifluoroacetate) (VIWMOE)
Cu -0.09327418 +1 -0.11605171 +1 -0.00157858 +1
N 2.05507762 +1 -0.03131786 +1 0.15349184 +1
H 2.34021420 +1 0.95086598 +1 0.17939870 +1
H 2.42054813 +1 -0.46461944 +1 1.00415991 +1
C 2.59482385 +1 -0.71549540 +1 -1.05415482 +1
H 3.63576834 +1 -1.06425973 +1 -0.91279842 +1
H 2.61281697 +1 0.00156943 +1 -1.90600995 +1
C 1.67048789 +1 -1.90954491 +1 -1.38915037 +1
H 2.12815539 +1 -2.52358694 +1 -2.19345873 +1
H 1.54088809 +1 -2.57719654 +1 -0.50871840 +1
N 0.33805934 +1 -1.35648666 +1 -1.76320778 +1
H -0.31432920 +1 -2.10319638 +1 -2.01914286 +1
H 0.44935104 +1 -0.77165875 +1 -2.59646597 +1
N -0.23506638 +1 -1.50890689 +1 1.60138788 +1
H -0.89204686 +1 -2.27938749 +1 1.43114654 +1
H 0.67451393 +1 -1.89697018 +1 1.85362938 +1
C -0.74275422 +1 -0.67792119 +1 2.73347957 +1
H -0.73731646 +1 -1.22396444 +1 3.69722766 +1
H -1.80007941 +1 -0.39483100 +1 2.52854481 +1
C 0.13392364 +1 0.58484574 +1 2.83529364 +1
H -0.13361296 +1 1.16065398 +1 3.74267820 +1
H 1.20318142 +1 0.29323154 +1 2.92775378 +1
N -0.05069451 +1 1.37895763 +1 1.58611890 +1
H 0.73152350 +1 2.02577026 +1 1.47836711 +1
H -0.89929518 +1 1.95545681 +1 1.66850594 +1
N -2.18534109 +1 -0.11370871 +1 -0.16364552 +1
H -2.59490182 +1 -1.05340506 +1 -0.15388360 +1
H -2.67111111 +1 0.38986054 +1 0.59230789 +1
C -2.40514986 +1 0.57873437 +1 -1.46554564 +1
H -3.46977146 +1 0.82410322 +1 -1.64783887 +1
H -2.08543601 +1 -0.09185821 +1 -2.29311468 +1
C -1.56556129 +1 1.87750129 +1 -1.45179682 +1
H -1.81579372 +1 2.49944323 +1 -2.33108364 +1
H -1.81928102 +1 2.48426808 +1 -0.55201566 +1
N -0.12405756 +1 1.50040147 +1 -1.40065901 +1
H 0.46275914 +1 2.28142693 +1 -1.09496945 +1
H 0.22076215 +1 1.26136384 +1 -2.33182115 +1
Cu -6.28450285 +1 -1.49752072 +1 2.72532076 +1
N -8.43011458 +1 -1.60043973 +1 2.55675608 +1
H -8.70950121 +1 -2.58486379 +1 2.53099073 +1
H -8.79346127 +1 -1.17187634 +1 1.70303307 +1
C -8.98859508 +1 -0.91821328 +1 3.75770128 +1
H -10.03120724 +1 -0.57824932 +1 3.60580325 +1
H -9.01037531 +1 -1.63309251 +1 4.61131541 +1
C -8.07581328 +1 0.28285995 +1 4.09841474 +1
H -8.54464792 +1 0.89594545 +1 4.89687037 +1
H -7.94210374 +1 0.94834147 +1 3.21679963 +1
N -6.74397763 +1 -0.26254258 +1 4.48600573 +1
H -6.09724743 +1 0.48673300 +1 4.74808274 +1
H -6.86007677 +1 -0.84741723 +1 5.31818406 +1
N -6.17290183 +1 -0.10507029 +1 1.12003053 +1
H -5.52508499 +1 0.67275521 +1 1.29275004 +1
H -7.08697083 +1 0.27097097 +1 0.86786656 +1
C -5.65228781 +1 -0.92879930 +1 -0.01112863 +1
H -5.66624678 +1 -0.38437837 +1 -0.97576886 +1
H -4.59085798 +1 -1.19391070 +1 0.19539239 +1
C -6.50947882 +1 -2.20521584 +1 -0.10911948 +1
H -6.23677575 +1 -2.77948480 +1 -1.01534903 +1
H -7.58287769 +1 -1.92940971 +1 -0.20175739 +1
N -6.31149739 +1 -2.99425276 +1 1.14160295 +1
H -7.08552385 +1 -3.65062062 +1 1.25209132 +1
H -5.45559241 +1 -3.55968804 +1 1.05942059 +1
N -4.19546276 +1 -1.47130608 +1 2.89292274 +1
H -3.79611580 +1 -0.52587669 +1 2.90056977 +1
H -3.70259948 +1 -1.95537338 +1 2.12811749 +1
C -3.95807892 +1 -2.18572599 +1 4.17937739 +1
H -2.88940802 +1 -2.42411685 +1 4.34745895 +1
H -4.27869023 +1 -1.53414767 +1 5.02123307 +1
C -4.78690168 +1 -3.49039758 +1 4.14839093 +1
H -4.52224752 +1 -4.12809101 +1 5.01160934 +1
H -4.54057619 +1 -4.07887237 +1 3.23383108 +1
N -6.23078296 +1 -3.11913162 +1 4.12147186 +1
H -6.82055216 +1 -3.90116128 +1 3.82618996 +1
H -6.55980309 +1 -2.87878950 +1 5.05774998 +1
C 0.47400891 +1 0.31068904 +1 -5.23932888 +1
C -0.11881662 +1 -1.14373990 +1 -5.36901008 +1
O 0.98598512 +1 0.56724739 +1 -4.15245476 +1
O 0.40296889 +1 1.00544144 +1 -6.25117851 +1
F 0.74999863 +1 -2.07463384 +1 -4.98824540 +1
F -0.45070566 +1 -1.48146711 +1 -6.61166653 +1
C -8.22235816 +1 -5.92160304 +1 -6.52011007 +1
C -7.64235298 +1 -4.46348136 +1 -6.39103151 +1
O -8.73405907 +1 -6.17618488 +1 -7.60759038 +1
O -8.13690193 +1 -6.62185725 +1 -5.51305351 +1
F -8.52358190 +1 -3.54024696 +1 -6.76206866 +1
F -7.29952737 +1 -4.12403260 +1 -5.15170437 +1
F -6.55592548 +1 -4.24875925 +1 -7.12060971 +1
C -5.21492342 +1 -1.61022879 +1 -8.32971780 +1
C -4.01977207 +1 -2.65790024 +1 -8.25921256 +1
O -4.87226687 +1 -0.45580455 +1 -8.07675655 +1
O -6.30584563 +1 -2.09906002 +1 -8.58418474 +1
C -2.52978046 +1 -4.01592749 +1 -3.36702833 +1
C -3.72545370 +1 -2.96672261 +1 -3.39584889 +1
O -2.87743625 +1 -5.16701002 +1 -3.62723906 +1
O -1.43477797 +1 -3.52786501 +1 -3.12956885 +1
F -1.21499946 +1 -1.35044956 +1 -4.65098319 +1
F -2.80226964 +1 -2.12357162 +1 -8.20927566 +1
F -3.95853691 +1 -3.48665501 +1 -9.29857195 +1
F -4.07954233 +1 -3.45392093 +1 -7.19625778 +1
F -4.94375705 +1 -3.49738385 +1 -3.46082919 +1
F -3.77902137 +1 -2.17600657 +1 -2.32721477 +1
F -3.66994637 +1 -2.13163730 +1 -4.42904617 +1
Tv 11.71763723 +1 2.82415900 +1 1.62014001 +1
Tv 2.23962278 +1 -2.61926995 +1 9.07521900 +1
Tv -0.89605895 +1 6.60271224 +1 5.42231455 +1