SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:33:27 2021
No. of days remaining = 364
Empirical Formula: C20 H16 N8 O12 Ag2 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dinitrato-(2,2'-bipyridyl) silver(ii) (NDPYAG)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -498.87703 KCAL/MOL = -2087.30149 KJ/MOL
H.o.F. per unit cell = -249.43852 KCAL, for 2 unit cells, unit cell = C10 H8 N4 O6 Ag1
TOTAL ENERGY = -8799.17178 EV
ELECTRONIC ENERGY = -21332335.18727 EV
CORE-CORE REPULSION = 21323536.01549 EV
VOLUME OF UNIT CELL = 1030.018 CUBIC ANGSTROMS
DENSITY = 1.251 GRAMS/CC
A = 9.196 ANGSTROMS
B = 9.666 ANGSTROMS
C = 14.768 ANGSTROMS
ALPHA = 63.786 DEGREES
BETA = 89.931 DEGREES
GAMMA = 115.748 DEGREES
GRADIENT NORM = 10.29577 = 1.35190 PER ATOM
NO. OF FILLED LEVELS = 115
IONIZATION POTENTIAL = 8.175340 EV
HOMO LUMO ENERGIES (EV) = -8.175 -0.735
MOLECULAR WEIGHT = 776.1288
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.12 GPa
Tv( 60) Pressure: 0.21 GPa
Tv( 61) Pressure: 0.17 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 2 MINUTES AND 48.234 SECONDS
COMPUTATION TIME = 2 MINUTES AND 47.076 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dinitrato-(2,2'-bipyridyl) silver(ii) (NDPYAG)
Ag -0.96307022 +1 0.36851115 +1 2.77308951 +1
C 1.92491539 +1 -0.88522829 +1 2.51438573 +1
C -1.60085277 +1 2.81652373 +1 0.91487062 +1
C 3.25378809 +1 -0.96556404 +1 2.08613554 +1
C 3.76035092 +1 0.04530138 +1 1.27435575 +1
C 2.91659687 +1 1.09516473 +1 0.91461895 +1
C 1.58671450 +1 1.08827350 +1 1.34295777 +1
C 0.61159348 +1 2.11860611 +1 0.89828642 +1
C 0.97875720 +1 3.17328012 +1 0.05938414 +1
C 0.00407864 +1 4.08619500 +1 -0.34548942 +1
C -1.30364407 +1 3.90372420 +1 0.08663937 +1
N 1.08560355 +1 0.12176684 +1 2.17434137 +1
N -0.66789114 +1 1.94034993 +1 1.35292130 +1
N 0.30919779 +1 -1.77470700 +1 -0.57979138 +1
N -2.41008995 +1 -0.72305304 +1 0.89891623 +1
O 0.16676576 +1 -0.79333731 +1 -1.11577094 +1
O 8.74629441 +1 -3.57525004 +1 8.88068551 +1
O 0.40518698 +1 -2.76537511 +1 -0.02692853 +1
O -1.22042550 +1 -1.10252422 +1 1.11871990 +1
O -2.93391806 +1 0.07261572 +1 1.71399521 +1
O -3.01845188 +1 -1.13283374 +1 -0.08626992 +1
Ag 1.76359674 +1 -1.58651441 +1 -4.23461958 +1
C -2.27418348 +1 -2.08579889 +1 -2.54454326 +1
C 2.12512042 +1 -5.19564882 +1 -1.77394646 +1
C -3.44872867 +1 -2.58508900 +1 -3.11762917 +1
C -3.55982504 +1 -3.95860713 +1 -3.30723429 +1
C -2.49025958 +1 -4.78608854 +1 -2.96819055 +1
C -1.33711037 +1 -4.20864335 +1 -2.42093227 +1
C -0.17073070 +1 -5.04708586 +1 -2.05619380 +1
C -0.35119716 +1 -6.37591835 +1 -1.65544305 +1
C 0.77032505 +1 -7.11992351 +1 -1.28460245 +1
C 2.01994537 +1 -6.51690491 +1 -1.31569629 +1
N -1.24520124 +1 -2.87771284 +1 -2.19527527 +1
N 1.05387392 +1 -4.47035418 +1 -2.13785608 +1
N -0.48817514 +1 0.98979555 +1 -3.12616054 +1
N -2.66860241 +1 6.16222681 +1 -2.22429345 +1
O 0.21859664 +1 -0.00102633 +1 -3.45353865 +1
O -0.54988626 +1 1.30760419 +1 -1.92841858 +1
O -1.10606525 +1 1.61925748 +1 -3.98998422 +1
O -4.58961481 +1 5.48863263 +1 -4.77984776 +1
O -1.52466349 +1 5.76107951 +1 -2.38118859 +1
O -3.06375597 +1 6.35091110 +1 -1.05541940 +1
H 1.51622852 +1 -1.67527341 +1 3.15620471 +1
H -2.63931858 +1 2.63505232 +1 1.22908282 +1
H 3.87453544 +1 -1.81458305 +1 2.35883742 +1
H 4.79795464 +1 0.00976183 +1 0.91516903 +1
H 3.29685015 +1 1.89467420 +1 0.28143641 +1
H 1.99955504 +1 3.28470509 +1 -0.29780338 +1
H 0.25427883 +1 4.93031128 +1 -1.00321906 +1
H -2.08494051 +1 4.60261063 +1 -0.23434573 +1
H -2.14349026 +1 -1.01226254 +1 -2.34335971 +1
H 3.10870737 +1 -4.70161706 +1 -1.85943748 +1
H -4.26822151 +1 -1.91320953 +1 -3.36831052 +1
H -4.48605625 +1 -4.39236127 +1 -3.69648400 +1
H -2.56660154 +1 -5.86213999 +1 -3.11154548 +1
H -1.34114436 +1 -6.83111495 +1 -1.61980273 +1
H 0.66293433 +1 -8.16614284 +1 -0.96473720 +1
H 2.91443271 +1 -7.05251678 +1 -0.99375483 +1
Tv 4.45307972 +1 8.03627057 +1 -0.39095299 +1
Tv 5.58331306 +1 -7.87442116 +1 0.50120142 +1
Tv 6.19967737 +1 -2.77713362 +1 13.11278276 +1