SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:39:28 2021
No. of days remaining = 365
Empirical Formula: C16 H32 O48 Pd4 K8 = 108 atoms
MERS=(2,1,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2874.50440 KCAL/MOL = -12026.92640 KJ/MOL
H.o.F. per unit cell = -718.62610 KCAL, for 4 unit cells, unit cell = C4 H8 O12 Pd1 K2
TOTAL ENERGY = -18757.93247 EV
ELECTRONIC ENERGY = -40952528.06905 EV
CORE-CORE REPULSION = 40933770.13658 EV
VOLUME OF UNIT CELL = 634.870 CUBIC ANGSTROMS
DENSITY = 2.263 GRAMS/CC
A = 4.043 ANGSTROMS
B = 13.952 ANGSTROMS
C = 11.326 ANGSTROMS
ALPHA = 89.020 DEGREES
BETA = 83.885 DEGREES
GAMMA = 88.316 DEGREES
VOLUME OF CLUSTER = 1269.74066 ANGSTROMS**3 = 764.655 CM**3/MOLE
GRADIENT NORM = 17.99317 = 1.73139 PER ATOM
(SZ) = 4.000000
(S**2) = 20.042253
NO. OF ALPHA ELECTRONS = 220
NO. OF BETA ELECTRONS = 212
IONIZATION POTENTIAL = 7.731486 EV
ALPHA SOMO LUMO (EV) = -7.731 -0.369
BETA SOMO LUMO (EV) = -8.255 -0.915
MOLECULAR WEIGHT = 1730.7864
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.09 GPa
Tv( 110) Pressure: 0.42 GPa
Tv( 111) Pressure: 0.11 GPa
SCF CALCULATIONS = 59
WALL-CLOCK TIME = 17 MINUTES AND 57.996 SECONDS
COMPUTATION TIME = 17 MINUTES AND 42.331 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium bis(oxalato-O,O')-palladium(ii) tetrahydrate (POXPDH)
Pd -0.04852968 +1 -0.08314903 +1 0.20290256 +1
C 2.89531095 +1 0.08097868 +1 0.09590179 +1
O 1.29958588 +1 1.33346882 +1 1.31582559 +1
O 3.33123546 +1 2.23499876 +1 1.13071966 +1
O 4.07642577 +1 -0.16376468 +1 -0.12865399 +1
O 1.89774134 +1 -0.62820917 +1 -0.20579030 +1
O -1.37606801 +1 -1.54408033 +1 -0.88096392 +1
O -1.99744654 +1 0.45322077 +1 0.60063318 +1
C -2.57309853 +1 -1.57668459 +1 -0.45535979 +1
C -2.98432374 +1 -0.26607199 +1 0.28411612 +1
O -3.37742581 +1 -2.49186898 +1 -0.60109906 +1
O -4.16754981 +1 0.00692507 +1 0.46355705 +1
C 2.50234724 +1 1.35408679 +1 0.90954499 +1
C 2.55259444 +1 -5.85433075 +1 2.95333026 +1
C 2.05006215 +1 -5.56186199 +1 4.40283079 +1
O 3.61090115 +1 -6.56230770 +1 2.90209115 +1
O 1.92418590 +1 -5.42596196 +1 1.99041800 +1
O 0.91448480 +1 -5.14383109 +1 4.58343036 +1
O 2.90928296 +1 -5.86432852 +1 5.28532858 +1
Pd -5.94176777 +1 -3.46960574 +1 6.65737393 +1
O -5.83857559 +1 -6.61501092 +1 4.78126629 +1
O -4.62190114 +1 -5.63011928 +1 2.67217630 +1
C -4.58168702 +1 -6.55246581 +1 4.86273706 +1
C -3.87021341 +1 -6.20346535 +1 3.52656327 +1
O -3.91629661 +1 -6.70443134 +1 5.88545613 +1
O -2.69056179 +1 -6.49997075 +1 3.36173668 +1
K -1.02658359 +1 -6.94370198 +1 5.62012578 +1
K -5.61612001 +1 0.27241227 +1 2.88080651 +1
K -0.86610966 +1 -4.80430596 +1 2.19885260 +1
K -5.25103026 +1 2.40629103 +1 -0.66935197 +1
O 0.54987992 +1 -8.73246920 +1 3.85341877 +1
O -7.23298804 +1 1.16592347 +1 5.13490466 +1
O -2.54002284 +1 -3.16862985 +1 4.01708638 +1
O -2.92384756 +1 3.77485296 +1 0.50383883 +1
O -5.22930999 +1 6.15877124 +1 -0.97044995 +1
O 0.93511993 +1 -0.88651941 +1 2.10568232 +1
O -5.46395118 +1 -3.08277873 +1 2.82074367 +1
O -0.45174524 +1 3.35598436 +1 1.46109311 +1
H 1.20657622 +1 -8.50592161 +1 3.16950446 +1
H 0.80040258 +1 -9.61182839 +1 4.18741977 +1
H -7.88792649 +1 1.85988135 +1 4.97733515 +1
H -7.63599462 +1 0.58795413 +1 5.81508917 +1
H -2.86859810 +1 -2.28121483 +1 3.78115433 +1
H -3.16946647 +1 -3.51369841 +1 4.66665039 +1
H -5.35452972 +1 5.95591913 +1 -1.94475141 +1
H -4.29027150 +1 5.85446157 +1 -0.83508078 +1
H 0.35347931 +1 -1.56833055 +1 1.68291584 +1
H 0.30619904 +1 -0.34579224 +1 2.67967323 +1
H -5.03251779 +1 -3.94397075 +1 2.68430991 +1
H -6.16382369 +1 -3.31590006 +1 3.47604855 +1
H -2.58923100 +1 4.27670235 +1 -0.26722019 +1
H -2.10738609 +1 3.35072579 +1 0.83506173 +1
H 0.20345182 +1 2.61047246 +1 1.41142711 +1
H -0.74051429 +1 3.27018832 +1 2.38986332 +1
Pd -0.74088263 +1 -2.16933745 +1 -3.21132821 +1
C 2.25577051 +1 -2.07067805 +1 -3.30849357 +1
O 0.72487678 +1 -0.30177338 +1 -3.43750798 +1
O 2.85309664 +1 0.23914248 +1 -3.00552811 +1
O 3.37299371 +1 -2.55018358 +1 -3.30279913 +1
O 1.16006520 +1 -2.76123613 +1 -3.39551093 +1
O -2.22073096 +1 -4.04415622 +1 -2.96044441 +1
O -2.64172993 +1 -1.59148012 +1 -3.01333696 +1
C -3.44805075 +1 -3.80021462 +1 -3.03288947 +1
C -3.74346741 +1 -2.27207111 +1 -3.05797691 +1
O -4.39508179 +1 -4.58033939 +1 -3.09657895 +1
O -4.85423131 +1 -1.77875673 +1 -3.10348908 +1
C 1.93954044 +1 -0.54878711 +1 -3.24430178 +1
C 1.90700755 +1 -7.27366523 +1 -0.49417642 +1
C 1.24212576 +1 -7.59264322 +1 0.87465988 +1
O 3.16735497 +1 -7.32442570 +1 -0.47486996 +1
O 1.23294309 +1 -7.03079614 +1 -1.49468846 +1
O 0.04703977 +1 -7.40535343 +1 1.06770415 +1
O 2.06428313 +1 -8.04850245 +1 1.74200235 +1
Pd -6.71464827 +1 -5.48718671 +1 3.11181315 +1
O -6.07033460 +1 -7.16738975 +1 1.57579981 +1
O -5.37823035 +1 -8.01793633 +1 -0.74731006 +1
C -5.08245532 +1 -7.96521123 +1 1.59664361 +1
C -4.53205137 +1 -8.27333083 +1 0.16809550 +1
O -4.55931213 +1 -8.41738679 +1 2.61381997 +1
O -3.37710738 +1 -8.63291029 +1 -0.00119849 +1
K -1.87796894 +1 -9.34599052 +1 2.37869440 +1
K -6.20999626 +1 -2.03143166 +1 -0.21967219 +1
K -1.49331245 +1 -6.52380526 +1 -1.31806109 +1
K -6.02506132 +1 0.57732993 +1 -4.14043128 +1
O -0.22610076 +1 -10.98341690 +1 0.58688854 +1
O -8.01521506 +1 -1.01179883 +1 1.87614521 +1
O -3.13647920 +1 -4.91586333 +1 0.52893346 +1
O -3.56502119 +1 1.61384475 +1 -2.99484409 +1
O -5.98412445 +1 3.89096084 +1 -4.23717333 +1
O 0.28712444 +1 -3.64023860 +1 -1.00228486 +1
O -5.97900670 +1 -5.65625754 +1 -0.32274847 +1
O -1.05743706 +1 0.70100697 +1 -1.70034263 +1
H 0.61684514 +1 -10.68080924 +1 0.21805451 +1
H -0.04566312 +1 -11.79733021 +1 1.07213355 +1
H -8.85619417 +1 -0.64011630 +1 1.56026954 +1
H -8.28215996 +1 -1.69655947 +1 2.50674109 +1
H -3.35475802 +1 -4.09845463 +1 0.07247306 +1
H -3.92728972 +1 -5.22361860 +1 0.99561861 +1
H -5.80179464 +1 4.15450091 +1 -5.18951246 +1
H -5.09203305 +1 3.99660313 +1 -3.83407637 +1
H -0.34589134 +1 -2.87189539 +1 -0.98225159 +1
H 0.58357950 +1 -3.59905052 +1 -1.93226158 +1
H -6.50103569 +1 -5.73241710 +1 -1.15808932 +1
H -6.63793477 +1 -5.32017562 +1 0.35901013 +1
H -3.19582889 +1 2.25750299 +1 -3.61610938 +1
H -2.85012545 +1 1.00208003 +1 -2.77448910 +1
H -0.40813174 +1 0.16164900 +1 -2.25629266 +1
H -0.50936731 +1 1.40317480 +1 -1.26690293 +1
Tv -1.37331092 +1 -4.03603065 +1 -6.87085111 +1
Tv 1.96054871 +1 11.51065976 +1 -7.63597632 +1
Tv 10.79291484 +1 -2.86144624 +1 -1.89626930 +1