SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:33:55 2021
No. of days remaining = 365
Empirical Formula: C16 H21 O4 Ag2 P2 F12 = 57 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Hexafluoroacetylacetonato)-trimethylphosphine-silver (LEFWEY)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -691.29029 KCAL/MOL = -2892.35858 KJ/MOL
H.o.F. per unit cell = -691.29029 KCAL, for 1 unit cells, unit cell = C16 H21 O4 Ag2 P2 F12
TOTAL ENERGY = -10456.15091 EV
ELECTRONIC ENERGY = -10153906.88533 EV
CORE-CORE REPULSION = 10143450.73442 EV
VOLUME OF UNIT CELL = 1769.330 CUBIC ANGSTROMS
DENSITY = 0.735 GRAMS/CC
A = 17.614 ANGSTROMS
B = 8.121 ANGSTROMS
C = 14.839 ANGSTROMS
ALPHA = 95.361 DEGREES
BETA = 106.495 DEGREES
GAMMA = 60.535 DEGREES
GRADIENT NORM = 4.92561 = 0.65241 PER ATOM
(SZ) = 0.500000
(S**2) = 0.758501
NO. OF ALPHA ELECTRONS = 113
NO. OF BETA ELECTRONS = 112
IONIZATION POTENTIAL = 9.216311 EV
ALPHA SOMO LUMO (EV) = -9.248 -0.975
BETA SOMO LUMO (EV) = -9.216 -2.499
MOLECULAR WEIGHT = 783.0038
Pressure required to constrain translation vectors
Tv( 58) Pressure: 0.01 GPa
Tv( 59) Pressure: 0.05 GPa
Tv( 60) Pressure: -0.09 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 49.875 SECONDS
COMPUTATION TIME = 49.518 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Hexafluoroacetylacetonato)-trimethylphosphine-silver (LEFWEY)
Ag -0.89003515 +1 0.62235427 +1 -0.36354670 +1
P 4.50499788 +1 -0.17454978 +1 -0.47134133 +1
O -2.64858065 +1 1.73063902 +1 -0.00812261 +1
O -2.23067476 +1 -1.01900975 +1 -0.36557664 +1
C 5.70883100 +1 0.54791792 +1 -1.72537110 +1
C 4.92432442 +1 0.68587832 +1 1.15517478 +1
C 5.07683229 +1 -1.94890923 +1 -0.23065247 +1
C -3.82520959 +1 1.36300176 +1 -0.06916916 +1
C -4.33669019 +1 0.06766815 +1 -0.19433769 +1
C -3.46873726 +1 -1.00261158 +1 -0.34587306 +1
C -4.82810886 +1 2.55134890 +1 -0.02592956 +1
F -5.81444511 +1 2.39430841 +1 0.85133114 +1
F -4.26533113 +1 3.71338505 +1 0.28301085 +1
F -5.41782633 +1 2.75855170 +1 -1.20034389 +1
C -4.04424885 +1 -2.44215197 +1 -0.52360950 +1
F -3.65033056 +1 -3.00104776 +1 -1.66340231 +1
F -3.63119576 +1 -3.26821715 +1 0.43576123 +1
F -5.36669726 +1 -2.55633270 +1 -0.51720947 +1
Ag 9.12208190 +1 -6.17954934 +1 5.65830660 +1
P 4.44537213 +1 -5.05592547 +1 6.05218825 +1
O -1.10580948 +1 -0.16953879 +1 10.43098643 +1
O -0.78649192 +1 2.47072639 +1 10.90590001 +1
C 3.63673717 +1 -5.52675866 +1 7.68539017 +1
C 3.24903246 +1 -5.66830207 +1 4.73083251 +1
C 4.33472930 +1 -3.18112297 +1 5.97207705 +1
C 0.01489839 +1 -0.11798338 +1 9.69434273 +1
C 0.74167697 +1 1.15384188 +1 9.63626612 +1
C 0.27233702 +1 2.26963887 +1 10.24986157 +1
C 0.94047434 +1 -1.26981250 +1 10.21290995 +1
F 2.01554078 +1 -1.49849072 +1 9.46727559 +1
F 0.31180671 +1 -2.44148039 +1 10.28627825 +1
F 1.39139345 +1 -1.04448809 +1 11.44091514 +1
C 1.16174501 +1 3.53733792 +1 10.21424968 +1
F 0.66801283 +1 4.57002641 +1 10.88780147 +1
F 1.38131498 +1 3.99583715 +1 8.98453700 +1
F 2.37484682 +1 3.34075835 +1 10.72658090 +1
H 6.77743519 +1 0.46839564 +1 -1.42608078 +1
H 5.61464719 +1 0.02992922 +1 -2.71195831 +1
H 5.50083383 +1 1.62626969 +1 -1.91476050 +1
H 5.98493233 +1 0.56797546 +1 1.46922887 +1
H 4.29299495 +1 0.28911844 +1 1.98546947 +1
H 4.72133857 +1 1.77967331 +1 1.09216238 +1
H 6.13643387 +1 -2.04589585 +1 0.09603414 +1
H 4.98897397 +1 -2.53697181 +1 -1.17822963 +1
H 4.45503131 +1 -2.48173729 +1 0.52692285 +1
H -5.41126839 +1 -0.07732664 +1 -0.20280103 +1
H 3.57842558 +1 -6.63405343 +1 7.80353680 +1
H 2.60443328 +1 -5.13146627 +1 7.80977816 +1
H 4.22911781 +1 -5.14317654 +1 8.55124285 +1
H 3.51715526 +1 -5.26423359 +1 3.72553648 +1
H 3.27851604 +1 -6.77980602 +1 4.64614976 +1
H 2.19006393 +1 -5.38446294 +1 4.91916301 +1
H 4.77833209 +1 -2.70687580 +1 6.88102357 +1
H 4.89454693 +1 -2.77976152 +1 5.09357340 +1
H 3.29835247 +1 -2.79131511 +1 5.89530763 +1
H -0.39190068 +1 -0.39414354 +1 8.64918426 +1
H 1.68554496 +1 1.14673496 +1 9.10888891 +1
Tv -2.60951931 +1 13.26909019 +1 -11.28634087 +1
Tv -4.61662144 +1 -1.19609673 +1 -6.57321756 +1
Tv 11.66485764 +1 -7.62944442 +1 -5.09137564 +1