SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:42:26 2021
No. of days remaining = 364
Empirical Formula: C24 H32 N8 O8 Ag2 Cl2 = 76 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena(bis(mu-2-Adiponitrile-N,N')-silver(i) perchlorate) (AGPADP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -79.16889 KCAL/MOL = -331.24262 KJ/MOL
H.o.F. per unit cell = -39.58444 KCAL, for 2 unit cells, unit cell = C12 H16 N4 O4 Ag1 Cl1
TOTAL ENERGY = -8845.23184 EV
ELECTRONIC ENERGY = -21815406.37318 EV
CORE-CORE REPULSION = 21806561.14134 EV
VOLUME OF UNIT CELL = 911.901 CUBIC ANGSTROMS
DENSITY = 1.543 GRAMS/CC
A = 10.346 ANGSTROMS
B = 9.397 ANGSTROMS
C = 9.384 ANGSTROMS
ALPHA = 89.456 DEGREES
BETA = 88.737 DEGREES
GAMMA = 91.179 DEGREES
GRADIENT NORM = 8.85807 = 1.01609 PER ATOM
NO. OF FILLED LEVELS = 126
IONIZATION POTENTIAL = 10.901227 EV
HOMO LUMO ENERGIES (EV) = -10.901 -2.128
MOLECULAR WEIGHT = 847.2076
Pressure required to constrain translation vectors
Tv( 77) Pressure: 0.47 GPa
Tv( 78) Pressure: 0.25 GPa
Tv( 79) Pressure: 0.22 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 3 MINUTES AND 30.066 SECONDS
COMPUTATION TIME = 3 MINUTES AND 26.221 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena(bis(mu-2-Adiponitrile-N,N')-silver(i) perchlorate) (AGPADP)
Ag -0.05946471 +1 0.12885501 +1 0.19942082 +1
C 7.15619723 +1 0.14053592 +1 -0.24624467 +1
C 6.43442031 +1 1.37746982 +1 -0.10741277 +1
C 4.95735634 +1 1.26766830 +1 -0.51634784 +1
N 7.77189063 +1 -0.83911082 +1 -0.33910622 +1
N -1.25740603 +1 -4.47138824 +1 -6.33808827 +1
N 1.42994583 +1 0.63360515 +1 -0.97003540 +1
N -1.09716257 +1 -1.37160274 +1 -0.57948583 +1
C 4.77985564 +1 0.69371396 +1 -1.92194118 +1
C -0.91573114 +1 -4.83931339 +1 -5.29118462 +1
C 2.32747966 +1 0.85519679 +1 -1.67271587 +1
C -1.76724992 +1 -2.20920667 +1 -1.02250939 +1
C -0.47751600 +1 -5.30330605 +1 -4.00259987 +1
C 3.43970147 +1 1.10891509 +1 -2.55099185 +1
C -2.63524997 +1 -3.22972401 +1 -1.54645330 +1
C -0.74453625 +1 -4.27149441 +1 -2.89485940 +1
C -2.18317401 +1 -3.75527026 +1 -2.91720398 +1
Ag 5.05868409 +1 1.20495093 +1 -6.62419941 +1
C -1.90419169 +1 1.88249189 +1 -4.58033145 +1
C -1.00241342 +1 1.08189973 +1 -3.79660905 +1
C 0.24857754 +1 0.64288316 +1 -4.57194524 +1
N -2.65211465 +1 2.54110546 +1 -5.17632351 +1
N 2.47914345 +1 -5.92557827 +1 -1.43663315 +1
N 3.33838691 +1 0.23457816 +1 -6.44533797 +1
N 4.61356115 +1 -3.61133947 +1 4.30748088 +1
C -0.09471807 +1 -0.03948485 +1 -5.89597249 +1
C 2.40527655 +1 -4.85714312 +1 -0.98722869 +1
C 2.30851359 +1 -0.29973498 +1 -6.40882430 +1
C 4.95963381 +1 -3.50773572 +1 3.20449528 +1
C 2.29755593 +1 -3.53794810 +1 -0.42204730 +1
C 1.03129179 +1 -0.96328422 +1 -6.38655659 +1
C 5.43872644 +1 -3.36856610 +1 1.85502414 +1
C 3.07052131 +1 -3.39488377 +1 0.90014348 +1
C 4.48621843 +1 -3.96271106 +1 0.80674641 +1
Cl 1.41612546 +1 4.43871628 +1 -2.14719284 +1
O 0.28137136 +1 5.29002967 +1 -2.46870260 +1
O 1.65638982 +1 4.47485318 +1 -0.71311460 +1
O 2.60573063 +1 4.90241146 +1 -2.84167890 +1
O 1.13119788 +1 3.07835142 +1 -2.57621687 +1
Cl 3.51618903 +1 -3.11966472 +1 -4.13456616 +1
O 4.68298559 +1 -3.97533135 +1 -3.98900551 +1
O 3.76409224 +1 -1.84921707 +1 -3.47253267 +1
O 2.35597934 +1 -3.74331197 +1 -3.51745583 +1
O 3.24616694 +1 -2.90412350 +1 -5.54792563 +1
H 6.46649204 +1 1.71507331 +1 0.96781145 +1
H 6.93492868 +1 2.18148544 +1 -0.70383679 +1
H 4.41010985 +1 0.65333165 +1 0.23162161 +1
H 4.50192317 +1 2.27802464 +1 -0.45190547 +1
H -1.53401790 +1 0.18633107 +1 -3.38801288 +1
H -0.65768948 +1 1.67800262 +1 -2.90025183 +1
H 0.84138659 +1 -0.03798197 +1 -3.92543538 +1
H 0.90621324 +1 1.52174600 +1 -4.74388850 +1
H -1.02258560 +1 -0.63488541 +1 -5.79111618 +1
H -0.31172425 +1 0.71968935 +1 -6.68189538 +1
H 1.08272482 +1 -1.89274546 +1 -5.76885337 +1
H 0.77521832 +1 -1.31043563 +1 -7.42423935 +1
H -0.96140229 +1 -6.28102870 +1 -3.74979217 +1
H 0.63074888 +1 -5.50583359 +1 -4.02861593 +1
H -2.72468672 +1 -4.07253801 +1 -0.81910772 +1
H -3.67355222 +1 -2.80786052 +1 -1.66553362 +1
H -0.50988960 +1 -4.73349318 +1 -1.91513850 +1
H -0.02531453 +1 -3.42943756 +1 -2.99445735 +1
H -2.87500114 +1 -4.56271302 +1 -3.23012116 +1
H -2.30396926 +1 -2.95387400 +1 -3.67890934 +1
H 1.21393558 +1 -3.30553491 +1 -0.21663484 +1
H 2.63092575 +1 -2.76629585 +1 -1.15798477 +1
H 6.42815225 +1 -3.89951764 +1 1.75561158 +1
H 5.64025419 +1 -2.29420775 +1 1.62611990 +1
H 2.50256530 +1 -3.89608262 +1 1.71508469 +1
H 3.09988483 +1 -2.32344295 +1 1.17922272 +1
H 4.46848668 +1 -5.06926569 +1 0.91208947 +1
H 4.91102916 +1 -3.76904074 +1 -0.19970279 +1
H 4.84691033 +1 -0.41729964 +1 -1.90514176 +1
H 5.60424197 +1 1.02667745 +1 -2.58259196 +1
H 3.30502902 +1 0.52459426 +1 -3.50387976 +1
H 3.46465039 +1 2.18280095 +1 -2.85535412 +1
Tv -2.51008067 +1 -8.96665088 +1 4.50991128 +1
Tv 1.60988940 +1 3.97725180 +1 8.36004868 +1
Tv -9.00127941 +1 2.58472851 +1 0.60381448 +1