SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:24:51 2021
No. of days remaining = 364
Empirical Formula: C20 H20 N6 O10 Ag2 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(3-Hydroxypyridine-N)-(nitrato-O,O')-silver(i) (MAPNEX)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -179.65269 KCAL/MOL = -751.66686 KJ/MOL
H.o.F. per unit cell = -89.82635 KCAL, for 2 unit cells, unit cell = C10 H10 N3 O5 Ag1
TOTAL ENERGY = -7877.49532 EV
ELECTRONIC ENERGY = -21447629.65697 EV
CORE-CORE REPULSION = 21439752.16165 EV
VOLUME OF UNIT CELL = 807.692 CUBIC ANGSTROMS
DENSITY = 1.481 GRAMS/CC
A = 14.660 ANGSTROMS
B = 9.938 ANGSTROMS
C = 9.366 ANGSTROMS
ALPHA = 51.314 DEGREES
BETA = 54.768 DEGREES
GAMMA = 53.303 DEGREES
GRADIENT NORM = 10.44639 = 1.37168 PER ATOM
NO. OF FILLED LEVELS = 106
IONIZATION POTENTIAL = 9.356548 EV
HOMO LUMO ENERGIES (EV) = -9.357 -0.738
MOLECULAR WEIGHT = 720.1482
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.46 GPa
Tv( 60) Pressure: 0.05 GPa
Tv( 61) Pressure: -0.24 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 2 MINUTES AND 40.570 SECONDS
COMPUTATION TIME = 2 MINUTES AND 37.472 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(3-Hydroxypyridine-N)-(nitrato-O,O')-silver(i) (MAPNEX)
Ag 1.62790758 +1 0.53452555 +1 2.98644348 +1
O -0.95187376 +1 -4.06094211 +1 2.74282377 +1
O -3.44908036 +1 -3.80409952 +1 -3.10126297 +1
O -1.70548270 +1 -2.36170834 +1 0.84577594 +1
O -1.90790867 +1 -2.59624356 +1 -1.29408484 +1
O -2.70168181 +1 -4.09370906 +1 0.03968444 +1
N -4.33636435 +1 -5.11888967 +1 3.63959210 +1
N -1.91338085 +1 -7.09368919 +1 -2.60404627 +1
N -2.11913329 +1 -3.01955227 +1 -0.13664927 +1
C -3.31157868 +1 -4.44755715 +1 3.04403861 +1
C -1.95698055 +1 -4.73181410 +1 3.30709113 +1
C -1.61010243 +1 -5.74284803 +1 4.21227547 +1
C -2.64631162 +1 -6.43165454 +1 4.81901031 +1
C -3.97324932 +1 -6.10243543 +1 4.51619269 +1
C -2.14550033 +1 -5.75389929 +1 -2.51605203 +1
C -3.24276213 +1 -5.12478936 +1 -3.14105912 +1
C -4.16996795 +1 -5.87935563 +1 -3.86811387 +1
C -3.94856899 +1 -7.24547092 +1 -3.94826094 +1
C -2.83007612 +1 -7.80874330 +1 -3.32711013 +1
H -3.54025074 +1 -3.65116892 +1 2.30444183 +1
H -0.56103612 +1 -5.97048418 +1 4.40726559 +1
H -2.42608464 +1 -7.22367545 +1 5.53951805 +1
H -4.77193441 +1 -6.67067150 +1 5.01230162 +1
H -1.44851508 +1 -5.12133682 +1 -1.93680383 +1
H -5.02966705 +1 -5.40326347 +1 -4.32877803 +1
H -4.65086559 +1 -7.89779699 +1 -4.48150638 +1
H -2.69185753 +1 -8.90179828 +1 -3.43082034 +1
H -1.27012970 +1 -3.40490320 +1 2.00454273 +1
H -2.89677094 +1 -3.32952201 +1 -2.36860642 +1
Ag -1.27702003 +1 0.00184372 +1 -3.35134448 +1
O -6.45038663 +1 -0.71501143 +1 -2.71304779 +1
O -6.08608111 +1 -9.20865583 +1 -1.53266688 +1
O -5.66275363 +1 -2.24519032 +1 -0.70839342 +1
O -5.57497997 +1 -1.93485816 +1 1.42934182 +1
O -4.80770455 +1 -0.43306699 +1 0.08607275 +1
N -3.12617939 +1 0.27441352 +1 -3.86666199 +1
N -7.53469295 +1 -5.92928174 +1 -2.24431510 +1
N -5.33122684 +1 -1.53556457 +1 0.26872984 +1
C -4.11607460 +1 -0.30496401 +1 -3.13257029 +1
C -5.48433083 +1 -0.12676682 +1 -3.41700401 +1
C -5.88471613 +1 0.69000066 +1 -4.48320886 +1
C -4.88242599 +1 1.26091548 +1 -5.24900848 +1
C -3.53933696 +1 1.03416969 +1 -4.92356963 +1
C -7.31462755 +1 -7.27263562 +1 -2.24983815 +1
C -6.26744888 +1 -7.88148134 +1 -1.52865939 +1
C -5.38703809 +1 -7.10604856 +1 -0.76833200 +1
C -5.58804372 +1 -5.73255803 +1 -0.78203029 +1
C -6.65136388 +1 -5.18703849 +1 -1.50775535 +1
H -3.84999921 +1 -0.94261032 +1 -2.26382653 +1
H -6.94229099 +1 0.87117840 +1 -4.67550533 +1
H -5.13827669 +1 1.88905289 +1 -6.10988085 +1
H -2.77207514 +1 1.49378456 +1 -5.56028480 +1
H -7.98367709 +1 -7.93100513 +1 -2.83448728 +1
H -4.58011130 +1 -7.56278004 +1 -0.20490667 +1
H -4.91107930 +1 -5.05901667 +1 -0.24133829 +1
H -6.78056855 +1 -4.09041403 +1 -1.47917646 +1
H -6.09498576 +1 -1.28945547 +1 -1.92280383 +1
H -6.62258911 +1 -9.67977344 +1 -2.27959183 +1
Tv 9.37632257 +1 1.71219730 +1 11.13923671 +1
Tv 1.99282860 +1 8.44785452 +1 4.84010423 +1
Tv 7.79255910 +1 5.18939041 +1 -0.24618892 +1