SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:26:41 2021
No. of days remaining = 364
Empirical Formula: C28 H48 N20 Ag4 S12 = 112 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(2-Imidazolidinethione-S)-(thiocyanato-S)-silver(i) (SCYNAG01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 269.27045 KCAL/MOL = 1126.62755 KJ/MOL
H.o.F. per unit cell = 67.31761 KCAL, for 4 unit cells, unit cell = C7 H12 N5 Ag1 S3
TOTAL ENERGY = -12105.99421 EV
ELECTRONIC ENERGY = -30719173.93662 EV
CORE-CORE REPULSION = 30707067.94241 EV
VOLUME OF UNIT CELL = 909.925 CUBIC ANGSTROMS
DENSITY = 1.351 GRAMS/CC
A = 13.530 ANGSTROMS
B = 10.006 ANGSTROMS
C = 6.997 ANGSTROMS
ALPHA = 102.346 DEGREES
BETA = 79.786 DEGREES
GAMMA = 94.617 DEGREES
VOLUME OF CLUSTER = 1819.85029 ANGSTROMS**3 = 1095.939 CM**3/MOLE
GRADIENT NORM = 64.41948 = 6.08707 PER ATOM
NO. OF FILLED LEVELS = 188
IONIZATION POTENTIAL = 8.618792 EV
HOMO LUMO ENERGIES (EV) = -8.619 -2.253
MOLECULAR WEIGHT = 1481.0132
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.14 GPa
Tv( 114) Pressure: 0.09 GPa
Tv( 115) Pressure: 0.18 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 10 MINUTES AND 0.719 SECONDS
COMPUTATION TIME = 9 MINUTES AND 43.440 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(2-Imidazolidinethione-S)-(thiocyanato-S)-silver(i) (SCYNAG01)
Ag 0.10032909 +1 2.19103834 +1 0.30163592 +1
S -4.97610371 +1 -6.05784726 +1 -7.13793595 +1
C -4.58393769 +1 -4.38622882 +1 -7.08998335 +1
N -5.46945729 +1 -3.34427202 +1 -6.89208429 +1
H -6.39124073 +1 -3.32450769 +1 -7.30283602 +1
C -4.74063611 +1 -2.04968717 +1 -6.80754426 +1
H -4.92243559 +1 -1.60098305 +1 -5.80408998 +1
H -5.09019047 +1 -1.33191753 +1 -7.56958255 +1
C -3.25467757 +1 -2.44684647 +1 -6.99267707 +1
H -2.79867706 +1 -1.98891066 +1 -7.89433915 +1
H -2.63910789 +1 -2.17373019 +1 -6.10856503 +1
N -3.31425082 +1 -3.92112562 +1 -7.15252716 +1
H -2.44828092 +1 -4.44904461 +1 -7.13792041 +1
S 3.71964860 +1 -0.78196306 +1 -7.74154815 +1
C 2.11336377 +1 -0.28276140 +1 -7.39173602 +1
N 1.64740280 +1 0.99187166 +1 -7.10573300 +1
H 1.91144811 +1 1.78499681 +1 -7.68552042 +1
C 0.20434850 +1 0.93137295 +1 -6.72893163 +1
H -0.42096406 +1 1.52849632 +1 -7.42244487 +1
H 0.09046635 +1 1.34785755 +1 -5.70639904 +1
C -0.14380910 +1 -0.57768454 +1 -6.77751345 +1
H -0.46971872 +1 -0.96610033 +1 -5.78776415 +1
H -0.93625225 +1 -0.81424883 +1 -7.52023840 +1
N 1.13367114 +1 -1.19806730 +1 -7.20331769 +1
H 1.22136373 +1 -2.20621126 +1 -7.21918447 +1
S 0.98409192 +1 -2.47624848 +1 3.01765595 +1
C 0.93134580 +1 -2.55337585 +1 4.66883607 +1
N 0.91129451 +1 -2.52272676 +1 5.83482906 +1
Ag -1.11882906 +1 -0.95627123 +1 -1.09017913 +1
S -4.76925195 +1 -1.04489847 +1 -2.92767567 +1
C -5.20695668 +1 -2.68995701 +1 -2.89601996 +1
N -4.34139413 +1 -3.74242620 +1 -2.96981456 +1
H -3.34660537 +1 -3.68125859 +1 -3.08837416 +1
C -5.03683305 +1 -5.03902186 +1 -2.79902876 +1
H -4.91457875 +1 -5.66815097 +1 -3.70563861 +1
H -4.62451148 +1 -5.59714626 +1 -1.93378166 +1
C -6.52049476 +1 -4.61429116 +1 -2.57655058 +1
H -6.87742950 +1 -4.86781667 +1 -1.55574801 +1
H -7.20789221 +1 -5.08431456 +1 -3.30888309 +1
N -6.48542089 +1 -3.14607854 +1 -2.77429369 +1
H -7.31032147 +1 -2.57462809 +1 -2.64182322 +1
S -0.14348196 +1 1.05414710 +1 -2.23735773 +1
C 1.45463426 +1 0.68462082 +1 -2.86192518 +1
N 1.97456342 +1 -0.55026321 +1 -3.11695105 +1
H 1.44323835 +1 -1.41034063 +1 -3.26504836 +1
C 3.33288129 +1 -0.44865649 +1 -3.71325869 +1
H 4.06587445 +1 -0.93959770 +1 -3.03823425 +1
H 3.38725315 +1 -0.95727353 +1 -4.69599037 +1
C 3.56615199 +1 1.08017984 +1 -3.81937654 +1
H 3.71614158 +1 1.42571705 +1 -4.86425681 +1
H 4.43951382 +1 1.41981296 +1 -3.22316646 +1
N 2.30608390 +1 1.65417895 +1 -3.27953805 +1
H 2.31565041 +1 2.63852641 +1 -3.01809986 +1
S 0.60629539 +1 -3.59359165 +1 -3.98154349 +1
C 0.05494508 +1 -3.75627848 +1 -5.51374693 +1
N -0.29566025 +1 -3.85718113 +1 -6.62687368 +1
Ag -3.24387510 +1 7.47164952 +1 -2.57512971 +1
S -8.18520021 +1 -1.08001437 +1 -9.20944325 +1
C -7.52595601 +1 0.50365177 +1 -9.25459744 +1
N -8.19931966 +1 1.68617796 +1 -9.33166740 +1
H -9.18331687 +1 1.82120972 +1 -9.14740805 +1
C -7.27408885 +1 2.84649389 +1 -9.33531955 +1
H -7.43909197 +1 3.49274665 +1 -8.44759719 +1
H -7.44449201 +1 3.45974559 +1 -10.24691309 +1
C -5.87063503 +1 2.17983048 +1 -9.32284788 +1
H -5.29228225 +1 2.40227024 +1 -10.24552009 +1
H -5.27253814 +1 2.48080465 +1 -8.43534194 +1
N -6.18386889 +1 0.73299038 +1 -9.24904255 +1
H -5.45185796 +1 0.04826207 +1 -9.31421597 +1
S 0.93370967 +1 4.73209857 +1 -9.87013916 +1
C -0.73429379 +1 4.78911315 +1 -9.47496453 +1
N -1.49828292 +1 5.89952160 +1 -9.31566561 +1
H -1.19862051 +1 6.85592760 +1 -9.33669503 +1
C -2.91034704 +1 5.56678882 +1 -9.02213196 +1
H -3.57186473 +1 5.97394122 +1 -9.81828941 +1
H -3.22828744 +1 6.01967700 +1 -8.05917705 +1
C -2.90332158 +1 4.01625738 +1 -8.98590405 +1
H -3.25287380 +1 3.61844987 +1 -8.00954727 +1
H -3.52561281 +1 3.58144589 +1 -9.79602552 +1
N -1.47167326 +1 3.66859439 +1 -9.18534674 +1
H -1.23446710 +1 2.73462403 +1 -9.49922691 +1
S -1.63384254 +1 3.63990565 +1 1.63272202 +1
C -2.29653537 +1 2.81538875 +1 2.90569679 +1
N -2.84499196 +1 2.34142202 +1 3.82298572 +1
Ag -5.07549242 +1 4.37603131 +1 -4.31795628 +1
S -7.38580602 +1 3.59562886 +1 -5.43299668 +1
C -7.69116051 +1 1.91738841 +1 -5.18604989 +1
N -6.82030294 +1 0.89180492 +1 -5.36785058 +1
H -5.80824977 +1 0.96519982 +1 -5.35390450 +1
C -7.46949910 +1 -0.42230990 +1 -5.12874839 +1
H -7.37534305 +1 -1.05781903 +1 -6.03211808 +1
H -6.99180945 +1 -0.95771898 +1 -4.28255213 +1
C -8.93797780 +1 -0.05003796 +1 -4.80941815 +1
H -9.25506494 +1 -0.40452605 +1 -3.80125061 +1
H -9.65075027 +1 -0.46826229 +1 -5.54738620 +1
N -8.92510366 +1 1.43782186 +1 -4.82632070 +1
H -9.80467484 +1 1.91875909 +1 -4.97950347 +1
S -3.17477172 +1 6.20046211 +1 -4.90401229 +1
C -1.54880482 +1 5.63528036 +1 -5.15756481 +1
N -1.12784968 +1 4.35460851 +1 -5.32599698 +1
H -1.70744966 +1 3.53082485 +1 -5.41308667 +1
C 0.31688512 +1 4.29059181 +1 -5.66505765 +1
H 0.86408722 +1 3.70653407 +1 -4.89131779 +1
H 0.47683389 +1 3.80137245 +1 -6.64713215 +1
C 0.74618172 +1 5.78240913 +1 -5.67636612 +1
H 1.15618642 +1 6.10196556 +1 -6.65902888 +1
H 1.50848055 +1 6.00647745 +1 -4.89987238 +1
N -0.52073910 +1 6.50554682 +1 -5.40067795 +1
H -0.46978659 +1 7.45066423 +1 -5.04873925 +1
S -3.23193301 +1 1.12939962 +1 -6.53295588 +1
C -2.98767492 +1 0.87513009 +1 -8.12993461 +1
N -2.81584743 +1 0.69457066 +1 -9.27559868 +1
Tv 7.70310101 +1 8.53533987 +1 7.13332881 +1
Tv -6.15132949 +1 -2.08659669 +1 7.61162861 +1
Tv -4.96716518 +1 12.25234750 +1 -4.58932732 +1