SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:13:12 2021
No. of days remaining = 364
Empirical Formula: C22 H44 N6 Ag2 = 74 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cyano-bis(piperidine-N)-silver(i) (JEYDIB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 74.27909 KCAL/MOL = 310.78370 KJ/MOL
H.o.F. per unit cell = 37.13954 KCAL, for 2 unit cells, unit cell = C11 H22 N3 Ag1
TOTAL ENERGY = -5498.88307 EV
ELECTRONIC ENERGY = -10655468.31511 EV
CORE-CORE REPULSION = 10649969.43204 EV
VOLUME OF UNIT CELL = 1140.998 CUBIC ANGSTROMS
DENSITY = 0.885 GRAMS/CC
A = 15.125 ANGSTROMS
B = 9.793 ANGSTROMS
C = 7.799 ANGSTROMS
ALPHA = 86.816 DEGREES
BETA = 83.802 DEGREES
GAMMA = 95.366 DEGREES
GRADIENT NORM = 14.08252 = 1.63706 PER ATOM
NO. OF FILLED LEVELS = 92
IONIZATION POTENTIAL = 9.041273 EV
HOMO LUMO ENERGIES (EV) = -9.041 0.924
MOLECULAR WEIGHT = 608.3658
Pressure required to constrain translation vectors
Tv( 75) Pressure: -0.00 GPa
Tv( 76) Pressure: 0.10 GPa
Tv( 77) Pressure: 0.31 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 2 MINUTES AND 0.930 SECONDS
COMPUTATION TIME = 1 MINUTE AND 59.807 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cyano-bis(piperidine-N)-silver(i) (JEYDIB)
Ag -1.25861219 +1 0.20166729 +1 -0.39678143 +1
N 2.58362530 +1 -0.08757537 +1 -0.52291513 +1
C 3.23492783 +1 1.21288065 +1 -0.25360688 +1
C 3.06521272 +1 2.12537901 +1 -1.48582226 +1
C 3.68607936 +1 1.46562320 +1 -2.72436259 +1
C 3.04683580 +1 0.08662989 +1 -2.93815069 +1
C 3.21956751 +1 -0.77164629 +1 -1.67127458 +1
N -0.44589199 +1 -1.58686252 +1 0.17418091 +1
C -0.43229209 +1 -2.70683661 +1 -0.85915846 +1
C -2.24174320 +1 -2.94326984 +1 1.40314956 +1
C -1.76693766 +1 -3.45258658 +1 -0.98816833 +1
C -2.18008512 +1 -4.05895632 +1 0.35485837 +1
C -0.89238325 +1 -2.21526748 +1 1.48739249 +1
C -1.84405217 +1 2.09055534 +1 -1.24506188 +1
N -2.14421208 +1 3.11380156 +1 -1.71225224 +1
H 2.60928786 +1 -0.69871306 +1 0.30214388 +1
H 4.31084786 +1 1.11264359 +1 -0.00047637 +1
H 2.73075481 +1 1.66249492 +1 0.62970994 +1
H 3.51764081 +1 3.11091655 +1 -1.29444665 +1
H 1.98380026 +1 2.29676644 +1 -1.65947463 +1
H 4.77840039 +1 1.36443513 +1 -2.59913463 +1
H 3.53592626 +1 2.10081177 +1 -3.61465141 +1
H 3.49253543 +1 -0.42477986 +1 -3.80773065 +1
H 1.96559995 +1 0.20327311 +1 -3.15048648 +1
H 2.70759389 +1 -1.75008382 +1 -1.79677382 +1
H 4.29463361 +1 -0.98814574 +1 -1.50026919 +1
H 0.60322414 +1 -1.42890481 +1 0.34369790 +1
H 0.36344309 +1 -3.44047046 +1 -0.59878043 +1
H -0.12780676 +1 -2.28665192 +1 -1.84531812 +1
H -2.48993636 +1 -3.36308070 +1 2.39590141 +1
H -3.06299963 +1 -2.24298508 +1 1.16339418 +1
H -1.65663463 +1 -4.24767042 +1 -1.75475737 +1
H -2.56652601 +1 -2.79076054 +1 -1.37044361 +1
H -3.15887660 +1 -4.56355970 +1 0.26539820 +1
H -1.46475801 +1 -4.84338946 +1 0.66246935 +1
H -0.91596039 +1 -1.42852736 +1 2.27320335 +1
H -0.11765539 +1 -2.94079793 +1 1.83006643 +1
Ag 0.04758860 +1 3.08551143 +1 2.91763660 +1
N 6.95279018 +1 5.31897299 +1 -0.46305952 +1
C 6.46093452 +1 3.92886924 +1 -0.60825508 +1
C 6.46798296 +1 3.22865538 +1 0.76306163 +1
C 5.60044682 +1 4.00699109 +1 1.75912296 +1
C 6.10712359 +1 5.45112211 +1 1.85361689 +1
C 6.10109040 +1 6.10648210 +1 0.45979405 +1
N 4.19694469 +1 -0.69166482 +1 5.06185471 +1
C 4.61126415 +1 0.50318349 +1 5.91189348 +1
C 6.24777880 +1 -0.16624424 +1 3.61153482 +1
C 6.12649029 +1 0.75357413 +1 5.92572804 +1
C 6.62757419 +1 1.02043429 +1 4.50361556 +1
C 4.73251930 +1 -0.41812185 +1 3.66223957 +1
C 0.98044655 +1 1.39361108 +1 3.88240658 +1
N 1.55357487 +1 0.52147827 +1 4.39551228 +1
H 7.00812800 +1 5.77312808 +1 -1.37324354 +1
H 5.44361930 +1 3.87972917 +1 -1.05316400 +1
H 7.14770807 +1 3.40173090 +1 -1.30499198 +1
H 6.11141303 +1 2.18960737 +1 0.65709127 +1
H 7.50906706 +1 3.17292141 +1 1.13640045 +1
H 4.54084193 +1 3.99231536 +1 1.44388477 +1
H 5.63372843 +1 3.52289440 +1 2.75303265 +1
H 5.48954590 +1 6.04045440 +1 2.55434875 +1
H 7.13901720 +1 5.45993637 +1 2.25590948 +1
H 6.53373567 +1 7.12866880 +1 0.52184106 +1
H 5.05652668 +1 6.21016135 +1 0.09515960 +1
H 3.13844618 +1 -0.51854114 +1 4.92777615 +1
H 4.09804532 +1 1.41671781 +1 5.53262922 +1
H 4.22855592 +1 0.36372529 +1 6.94754255 +1
H 6.54680822 +1 0.02737773 +1 2.56441235 +1
H 6.81298369 +1 -1.06644770 +1 3.91651823 +1
H 6.34863261 +1 1.61334975 +1 6.58553381 +1
H 6.67474056 +1 -0.09803146 +1 6.37263594 +1
H 7.72083639 +1 1.17620628 +1 4.50015198 +1
H 6.19069398 +1 1.95615850 +1 4.10911275 +1
H 4.44923293 +1 -1.26676243 +1 2.99917573 +1
H 4.20646937 +1 0.46487552 +1 3.23385525 +1
Tv -12.86189685 +1 -4.42263068 +1 6.61708834 +1
Tv -1.54365896 +1 -4.87493043 +1 -8.35223124 +1
Tv -4.46869536 +1 5.65416156 +1 -2.98213917 +1