SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:00:55 2021
No. of days remaining = 364
Empirical Formula: C20 H60 N10 Pd3 Cl16 = 109 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Deca-azonia-30-crown-10 tetrachloro-palladium(ii) clathrate bis(tetrachloro-palldium(ii)) tetrachloride (JEJHIP10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -656.91220 KCAL/MOL = -2748.52063 KJ/MOL
H.o.F. per unit cell = -656.91220 KCAL, for 1 unit cells, unit cell = C20 H60 N10 Pd3 Cl16
TOTAL ENERGY = -10998.52338 EV
ELECTRONIC ENERGY = -44510095.33994 EV
CORE-CORE REPULSION = 44499096.81656 EV
VOLUME OF UNIT CELL = 943.178 CUBIC ANGSTROMS
DENSITY = 2.337 GRAMS/CC
A = 7.266 ANGSTROMS
B = 13.912 ANGSTROMS
C = 10.233 ANGSTROMS
ALPHA = 77.766 DEGREES
BETA = 77.619 DEGREES
GAMMA = 103.710 DEGREES
GRADIENT NORM = 11.80860 = 1.13106 PER ATOM
NO. OF FILLED LEVELS = 166
IONIZATION POTENTIAL = 8.027842 EV
HOMO LUMO ENERGIES (EV) = -8.028 -1.892
MOLECULAR WEIGHT = 1327.2090
Pressure required to constrain translation vectors
Tv( 110) Pressure: 0.03 GPa
Tv( 111) Pressure: 0.49 GPa
Tv( 112) Pressure: 0.27 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 15 MINUTES AND 39.106 SECONDS
COMPUTATION TIME = 15 MINUTES AND 33.209 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Deca-azonia-30-crown-10 tetrachloro-palladium(ii) clathrate bis(tetrachloro-palldium(ii)) tetrachloride (JEJHIP10)
Pd 0.01683963 +1 0.01168803 +1 0.09314967 +1
Cl -1.91568406 +1 1.14519766 +1 -0.07118441 +1
Cl 1.33913453 +1 1.83159075 +1 -0.27480145 +1
Cl 1.94742382 +1 -1.12505595 +1 0.26300123 +1
Cl -1.29862881 +1 -1.81213289 +1 0.46165064 +1
Pd -1.45695526 +1 3.21284147 +1 3.80687341 +1
Cl -2.73016377 +1 4.42992841 +1 5.22426940 +1
Cl -0.79829079 +1 5.14053258 +1 2.85980224 +1
Cl -0.18337619 +1 1.99455476 +1 2.38965677 +1
Cl -2.11143286 +1 1.28331404 +1 4.75230454 +1
Pd -8.47018970 +1 3.40672851 +1 3.94107230 +1
Cl -6.38403983 +1 4.21012864 +1 3.99168534 +1
Cl -7.66510743 +1 1.53038091 +1 2.98273324 +1
Cl -10.55709743 +1 2.60014066 +1 3.89924373 +1
Cl -9.28277326 +1 5.28010218 +1 4.90459485 +1
Cl -8.67693150 +1 -1.20006365 +1 1.59932423 +1
Cl -5.33735219 +1 1.62207176 +1 -1.14152044 +1
Cl -10.32099212 +1 2.00568368 +1 7.33017168 +1
Cl -4.70644064 +1 -1.12013188 +1 4.27511861 +1
N -2.29245312 +1 5.00657358 +1 -0.32610583 +1
N 1.50111706 +1 4.99905862 +1 -0.27375719 +1
N 4.41053234 +1 4.20178783 +1 0.39160077 +1
N 4.41314309 +1 0.60248692 +1 -0.67843296 +1
N 4.83110322 +1 -2.80182293 +1 -1.42422417 +1
C -3.42180679 +1 4.05371527 +1 -0.04499750 +1
C -0.93757905 +1 4.35270215 +1 -0.21383492 +1
C 0.08224261 +1 5.49914013 +1 -0.28285868 +1
C 1.97786534 +1 4.67975136 +1 1.12681487 +1
C 3.46648722 +1 4.93904849 +1 1.30646371 +1
C 4.43080447 +1 2.72176812 +1 0.66033139 +1
C 5.09345752 +1 1.94369860 +1 -0.48434228 +1
C 5.30168636 +1 -0.33033673 +1 -1.48277639 +1
C 4.50475179 +1 -1.48607450 +1 -2.09948399 +1
C -3.60489882 +1 3.73186653 +1 1.45021064 +1
C 3.63474893 +1 -3.71605667 +1 -1.26107778 +1
N -4.79538050 +1 2.80618643 +1 1.59659884 +1
C 3.45687357 +1 -4.02113447 +1 0.23785469 +1
C -4.46298841 +1 1.48726017 +1 2.26270930 +1
N 2.33414939 +1 -4.98085324 +1 0.51979231 +1
C -5.27412249 +1 0.33683890 +1 1.65196517 +1
C 0.97769922 +1 -4.33129225 +1 0.40616263 +1
N -4.39024028 +1 -0.60506676 +1 0.85410475 +1
C -0.03891231 +1 -5.47974933 +1 0.47168697 +1
C -5.06983506 +1 -1.94704615 +1 0.66131225 +1
N -1.45772063 +1 -4.97986615 +1 0.45318011 +1
C -4.38685734 +1 -2.72273487 +1 -0.47229043 +1
C -1.93236459 +1 -4.66805206 +1 -0.94979129 +1
N -4.36605703 +1 -4.20281908 +1 -0.20767595 +1
C -3.42133819 +1 -4.92791688 +1 -1.13200206 +1
H -2.37432993 +1 5.42164584 +1 -1.35726060 +1
H -2.34376181 +1 5.81310193 +1 0.34705837 +1
H 2.12249956 +1 5.72951329 +1 -0.70367060 +1
H 1.57371180 +1 4.14720493 +1 -0.89180182 +1
H 4.18394472 +1 4.39777352 +1 -0.62750392 +1
H 5.41571636 +1 4.56343751 +1 0.57196933 +1
H 3.50592066 +1 0.74017238 +1 -1.17933329 +1
H 4.20191705 +1 0.16560516 +1 0.25301868 +1
H 5.57846673 +1 -3.30968383 +1 -1.95934140 +1
H 5.26904383 +1 -2.62283794 +1 -0.47446915 +1
H -4.35815298 +1 4.53646079 +1 -0.43339285 +1
H -3.27211954 +1 3.12344985 +1 -0.63790156 +1
H -0.80938786 +1 3.62627034 +1 -1.05083696 +1
H -0.86595779 +1 3.76532841 +1 0.73781772 +1
H -0.09211228 +1 6.09464839 +1 -1.23279230 +1
H -0.06894250 +1 6.22167314 +1 0.56040509 +1
H 1.43886296 +1 5.34263757 +1 1.86890470 +1
H 1.68117258 +1 3.64185461 +1 1.40820777 +1
H 3.75356324 +1 4.65661067 +1 2.36853733 +1
H 3.41270250 +1 2.35228186 +1 0.89952829 +1
H 5.04987108 +1 2.61799936 +1 1.62364478 +1
H 5.05686636 +1 2.49993056 +1 -1.45490101 +1
H 6.17806741 +1 1.78047183 +1 -0.25471121 +1
H 5.80450461 +1 0.26330401 +1 -2.28755226 +1
H 6.14487222 +1 -0.67379618 +1 -0.83452942 +1
H 4.74036096 +1 -1.57819809 +1 -3.19142282 +1
H 3.39116712 +1 -1.32666613 +1 -2.09515973 +1
H -3.78497835 +1 4.65071895 +1 2.05045154 +1
H -2.67808591 +1 3.27191762 +1 1.96034097 +1
H 2.70842508 +1 -3.25289734 +1 -1.77022219 +1
H 3.80434569 +1 -4.64231222 +1 -1.85292915 +1
H -5.22362325 +1 2.62885313 +1 0.64153452 +1
H -5.55503058 +1 3.30176536 +1 2.12665557 +1
H 3.29660001 +1 -3.08602200 +1 0.82021306 +1
H 4.39727123 +1 -4.48883085 +1 0.63411363 +1
H -3.35138129 +1 1.32240422 +1 2.23740975 +1
H -4.67706842 +1 1.57604877 +1 3.35876111 +1
H 2.38943045 +1 -5.78598546 +1 -0.15514507 +1
H 2.41563346 +1 -5.39659523 +1 1.55021545 +1
H -6.11042032 +1 0.68811585 +1 0.99938128 +1
H -5.78646313 +1 -0.25026018 +1 2.45467188 +1
H 0.90564327 +1 -3.74318991 +1 -0.54508318 +1
H 0.84472499 +1 -3.60787217 +1 1.24493343 +1
H -4.17633676 +1 -0.17198086 +1 -0.07860073 +1
H -3.48397623 +1 -0.74280509 +1 1.35823026 +1
H 0.11718068 +1 -6.20491565 +1 -0.36819301 +1
H 0.13059074 +1 -6.07037329 +1 1.42616092 +1
H -6.15257023 +1 -1.78867157 +1 0.42028834 +1
H -5.04222768 +1 -2.50138985 +1 1.63265855 +1
H -1.53167360 +1 -4.12398164 +1 1.06625843 +1
H -2.07977371 +1 -5.70719653 +1 0.88570085 +1
H -3.36479652 +1 -2.35057992 +1 -0.69080554 +1
H -1.63730058 +1 -3.62982857 +1 -1.23189267 +1
H -1.39150380 +1 -5.33285775 +1 -1.68936055 +1
H -3.71044876 +1 -4.62487632 +1 -2.18897454 +1
H -4.98401059 +1 -2.61615977 +1 -1.44824819 +1
H -5.36948488 +1 -4.56608108 +1 -0.38634741 +1
H -4.13568399 +1 -4.40172067 +1 0.81003968 +1
H -3.60014432 +1 -6.03584778 +1 -1.01868528 +1
H 3.64650864 +1 6.04563043 +1 1.17517189 +1
Tv 1.95569757 +1 -5.92225428 +1 3.72823523 +1
Tv 12.12206400 +1 5.52637854 +1 -4.00606653 +1
Tv 2.94904621 +1 -6.39301468 +1 -7.42597871 +1