SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:38:57 2021
No. of days remaining = 364
Empirical Formula: C28 H20 O16 Ag4 = 68 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis-(mu-2-2,6-Dihydroxybenzoato)-silver(i) (LAYCOD)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -865.07630 KCAL/MOL = -3619.47926 KJ/MOL
H.o.F. per unit cell = -216.26908 KCAL, for 4 unit cells, unit cell = C7 H5 O4 Ag1
TOTAL ENERGY = -10623.91852 EV
ELECTRONIC ENERGY = -11448854.11104 EV
CORE-CORE REPULSION = 11438230.19252 EV
VOLUME OF UNIT CELL = 3334.075 CUBIC ANGSTROMS
DENSITY = 0.520 GRAMS/CC
A = 13.958 ANGSTROMS
B = 27.308 ANGSTROMS
C = 16.554 ANGSTROMS
ALPHA = 59.344 DEGREES
BETA = 38.736 DEGREES
GAMMA = 59.974 DEGREES
GRADIENT NORM = 153.33540 = 18.59465 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 7.841923 EV
HOMO LUMO ENERGIES (EV) = -7.842 0.080
MOLECULAR WEIGHT = 1043.9284
Pressure required to constrain translation vectors
Tv( 69) Pressure: 1.00 GPa
Tv( 70) Pressure: -3.17 GPa
Tv( 71) Pressure: 1.38 GPa
SCF CALCULATIONS = 138
WALL-CLOCK TIME = 7 MINUTES AND 8.172 SECONDS
COMPUTATION TIME = 7 MINUTES AND 0.091 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis-(mu-2-2,6-Dihydroxybenzoato)-silver(i) (LAYCOD)
Ag -2.66769437 +1 7.88882885 +1 3.71934523 +1
C 4.51156358 +1 0.79811322 +1 0.49558724 +1
C 5.29339146 +1 1.94587532 +1 0.74948823 +1
C 6.69086881 +1 1.92297078 +1 0.67034854 +1
C 7.32363413 +1 0.72776764 +1 0.34048008 +1
C 6.59861538 +1 -0.43236108 +1 0.09275296 +1
C 5.19906957 +1 -0.38864508 +1 0.16822986 +1
C 3.06664055 +1 0.83676783 +1 0.59452682 +1
O 4.73910898 +1 3.11381159 +1 1.09902481 +1
O 4.56423905 +1 -1.54137322 +1 -0.06732072 +1
O 2.42787179 +1 1.88708455 +1 0.93137065 +1
O 4.98860490 +1 1.69392136 +1 -3.61155826 +1
H 7.25654268 +1 2.82791464 +1 0.86957667 +1
H 8.41613542 +1 0.70068546 +1 0.28018818 +1
H 7.08911281 +1 -1.36432974 +1 -0.16165635 +1
H 3.72251484 +1 3.03674442 +1 1.14686611 +1
H 3.55206329 +1 -1.44147204 +1 0.01496210 +1
Ag 0.51214135 +1 0.74488813 +1 1.02988778 +1
O 2.34042343 +1 -0.19469868 +1 0.39751333 +1
C 4.98064747 +1 0.41873708 +1 -3.53739796 +1
O 6.12679752 +1 -0.12583141 +1 -3.69490868 +1
C 3.76759193 +1 -0.34181403 +1 -3.34224610 +1
C 3.77983677 +1 -1.75409012 +1 -3.32502771 +1
C 2.51352714 +1 0.28780555 +1 -3.18397829 +1
C 2.61003349 +1 -2.50371530 +1 -3.16387227 +1
O 4.90997667 +1 -2.45477004 +1 -3.48954021 +1
C 1.33409302 +1 -0.44587985 +1 -3.01092563 +1
O 2.37908511 +1 1.62098963 +1 -3.20810476 +1
C 1.40189287 +1 -1.83569312 +1 -2.99160834 +1
H 2.66317848 +1 -3.58775304 +1 -3.15247524 +1
H 5.71170177 +1 -1.83850887 +1 -3.58164520 +1
H 0.38950318 +1 0.07501632 +1 -2.88846513 +1
H 3.27234696 +1 2.07995035 +1 -3.35352172 +1
H 0.48725091 +1 -2.41807189 +1 -2.83725162 +1
Ag 6.82786947 +1 -12.99658313 +1 -8.01513816 +1
C 2.63555446 +1 -6.65583299 +1 3.99482634 +1
C 1.52777204 +1 -6.10980192 +1 3.33031823 +1
C 0.50940832 +1 -6.91198739 +1 2.78407162 +1
C 0.59370246 +1 -8.28909053 +1 2.92042521 +1
C 1.66679572 +1 -8.88138482 +1 3.58810803 +1
C 2.65592000 +1 -8.04494139 +1 4.11318840 +1
C 3.76372362 +1 -5.81971994 +1 4.53209194 +1
O 1.37319474 +1 -4.78603044 +1 3.17251398 +1
O 3.66283885 +1 -8.68334185 +1 4.77356244 +1
O 3.49980151 +1 -4.60947079 +1 4.68778335 +1
O -0.96864546 +1 -6.18265655 +1 -0.12301916 +1
H -0.31522594 +1 -6.43174016 +1 2.25930358 +1
H -0.19996821 +1 -8.91878083 +1 2.51486503 +1
H 1.73819649 +1 -9.95369672 +1 3.71082793 +1
H 2.13271582 +1 -4.29340868 +1 3.64553262 +1
H 4.27792326 +1 -8.03011042 +1 5.19056761 +1
Ag 4.15121213 +1 11.30990786 +1 -11.99438784 +1
O 7.07923878 +1 -6.77548371 +1 4.59403995 +1
C -0.07541657 +1 -7.03958119 +1 -0.31300061 +1
O -1.35269712 +1 -8.83068332 +1 -2.90057859 +1
C 1.33193640 +1 -6.51033535 +1 -0.32312791 +1
C 2.42721317 +1 -7.36311124 +1 -0.18494784 +1
C 1.63933543 +1 -5.15603202 +1 -0.53044277 +1
C 3.75287083 +1 -6.95171766 +1 -0.33658118 +1
O 2.26108911 +1 -8.68941394 +1 0.09990518 +1
C 2.95981639 +1 -4.68768129 +1 -0.65369428 +1
O 0.67755842 +1 -4.22422367 +1 -0.64481193 +1
C 4.00159745 +1 -5.59708596 +1 -0.57053974 +1
H 4.55465073 +1 -7.67180047 +1 -0.26543409 +1
H 1.44339977 +1 -8.82577771 +1 0.64243103 +1
H 3.14298621 +1 -3.62217268 +1 -0.79285545 +1
H -0.22833309 +1 -4.65140782 +1 -0.45017031 +1
H 5.03044940 +1 -5.24792222 +1 -0.67703436 +1
Tv -9.76604974 +1 6.11726490 +1 7.87634702 +1
Tv -4.42590155 +1 26.86227020 +1 -2.13414982 +1
Tv -1.66136255 +1 9.38221920 +1 13.53654706 +1