SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:54:55 2021
No. of days remaining = 364
Empirical Formula: C8 H32 N8 O8 Pd8 Cl16 = 80 atoms
MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Diammonium bis((mu-2-carbonyl)-dichloro-palladium(i)) (LUPHOT)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1060.05231 KCAL/MOL = -4435.25887 KJ/MOL
H.o.F. per unit cell = -132.50654 KCAL, for 8 unit cells, unit cell = C1 H4 N1 O1 Pd1 Cl2
TOTAL ENERGY = -13779.79217 EV
ELECTRONIC ENERGY = -43211460.27364 EV
CORE-CORE REPULSION = 43197680.48147 EV
VOLUME OF UNIT CELL = 396.563 CUBIC ANGSTROMS
DENSITY = 3.741 GRAMS/CC
A = 4.124 ANGSTROMS
B = 16.680 ANGSTROMS
C = 5.861 ANGSTROMS
ALPHA = 89.951 DEGREES
BETA = 96.715 DEGREES
GAMMA = 97.832 DEGREES
VOLUME OF CLUSTER = 793.12581 ANGSTROMS**3 = 477.631 CM**3/MOLE
GRADIENT NORM = 22.32610 = 2.49613 PER ATOM
(SZ) = 0.000000
(S**2) = 3.181126
NO. OF ALPHA ELECTRONS = 172
NO. OF BETA ELECTRONS = 172
IONIZATION POTENTIAL = 7.345547 EV
ALPHA SOMO LUMO (EV) = -7.346 -1.805
BETA SOMO LUMO (EV) = -7.469 -1.783
MOLECULAR WEIGHT = 1786.8376
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.00 GPa
Tv( 82) Pressure: 0.44 GPa
Tv( 83) Pressure: -0.14 GPa
SCF CALCULATIONS = 58
WALL-CLOCK TIME = 52 MINUTES AND 14.106 SECONDS
COMPUTATION TIME = 51 MINUTES AND 52.196 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Diammonium bis((mu-2-carbonyl)-dichloro-palladium(i)) (LUPHOT)
Pd -0.26287269 +1 0.98492507 +1 0.30293461 +1
Cl -7.12356753 +1 -2.74580818 +1 4.81671575 +1
Cl -4.90236384 +1 -0.75631140 +1 3.89634808 +1
O -6.14127782 +1 1.89715648 +1 3.64953589 +1
C -6.77298345 +1 0.96033329 +1 3.30097315 +1
Pd -8.10561606 +1 1.91201838 +1 4.82907695 +1
Cl -7.20070590 +1 4.05139678 +1 4.30193339 +1
Cl -10.43863451 +1 1.34325163 +1 5.63894594 +1
C -8.65374865 +1 0.01311115 +1 4.66769686 +1
O -9.06780090 +1 -1.06650670 +1 4.82898467 +1
Pd -7.33456093 +1 -0.88456005 +1 3.04418790 +1
Cl -0.07291808 +1 -0.79582721 +1 1.97656873 +1
Cl 2.12114928 +1 0.27013191 +1 0.05788274 +1
O 0.59566580 +1 0.87555180 +1 -2.30345269 +1
C -0.06317939 +1 1.71195270 +1 -1.79293943 +1
Pd -1.77197022 +1 0.44213219 +1 -2.55482716 +1
Cl -0.73611159 +1 1.10603480 +1 -4.62081558 +1
Cl -4.22390175 +1 0.15447960 +1 -1.91993751 +1
C -2.19796232 +1 0.33782750 +1 -0.63133834 +1
O -2.65439982 +1 0.14874638 +1 0.42570760 +1
N -2.63893094 +1 0.81576968 +1 2.68471121 +1
H -2.52907219 +1 -0.19396403 +1 2.74397469 +1
H -2.81382238 +1 1.21041906 +1 3.61452472 +1
H -3.45668773 +1 1.05506899 +1 2.08807659 +1
H -1.75490419 +1 1.24762837 +1 2.28089853 +1
N 4.08579109 +1 1.27801690 +1 -1.91183242 +1
H 4.36447095 +1 0.78621535 +1 -1.06922358 +1
H 3.15596267 +1 0.97051525 +1 -2.21045645 +1
H 4.04393553 +1 2.30349009 +1 -1.75830922 +1
H 4.77177838 +1 1.08311336 +1 -2.66313682 +1
N 2.69714115 +1 2.90175320 +1 0.89672379 +1
H 2.68679717 +1 3.88179776 +1 0.56428729 +1
H 3.29993772 +1 2.38500956 +1 0.25928551 +1
H 3.07964512 +1 2.85200049 +1 1.83749197 +1
H 1.70156322 +1 2.49959294 +1 0.88959124 +1
N -5.60276466 +1 -1.17240112 +1 1.11169632 +1
H -5.52273845 +1 -1.49419373 +1 0.13765414 +1
H -4.79142118 +1 -0.56649428 +1 1.29985046 +1
H -5.63257704 +1 -1.97339227 +1 1.74856640 +1
H -6.51569000 +1 -0.62478275 +1 1.19816077 +1
Pd 1.16372334 +1 -2.45094004 +1 3.49789675 +1
Cl -7.36970110 +1 -6.21344078 +1 7.46339874 +1
Cl -3.25229445 +1 -4.24207207 +1 6.25947659 +1
O -4.92145840 +1 -1.47201226 +1 6.72767675 +1
C -5.72997160 +1 -2.28807154 +1 6.99351848 +1
Pd -7.13122963 +1 -1.39597637 +1 8.47524823 +1
Cl -7.26704721 +1 0.51092267 +1 6.81255309 +1
Cl -9.66660690 +1 -1.24961108 +1 7.67941840 +1
C -7.90813799 +1 -3.34904733 +1 8.21095136 +1
O -9.00360138 +1 -3.66694353 +1 8.52142864 +1
Pd -6.62742979 +1 -4.05822235 +1 6.85969167 +1
Cl 0.33875278 +1 -3.17898034 +1 5.61490859 +1
Cl 4.23996179 +1 -2.58990245 +1 2.94602685 +1
O 2.49337504 +1 -2.30288570 +1 0.62321489 +1
C 1.91410107 +1 -2.34655908 +1 1.64131423 +1
Pd -0.08905360 +1 -2.99319373 +1 0.66873724 +1
Cl -0.29564994 +1 -1.31946459 +1 -0.99789632 +1
Cl -2.63332156 +1 -2.40844925 +1 0.93900179 +1
C -0.53968657 +1 -3.43897711 +1 2.68798525 +1
O -1.46074503 +1 -3.08925401 +1 3.34838629 +1
N -2.17403498 +1 -1.63021837 +1 5.29351474 +1
H -2.13968605 +1 -2.65807677 +1 5.51890179 +1
H -2.86498077 +1 -1.20294832 +1 5.90291138 +1
H -2.45667677 +1 -1.49830870 +1 4.32786392 +1
H -1.22153623 +1 -1.19788776 +1 5.42394671 +1
N 5.46908133 +1 -1.65675438 +1 0.03813894 +1
H 5.45522316 +1 -1.36451828 +1 1.02871601 +1
H 4.59174032 +1 -2.13149779 +1 -0.18340495 +1
H 5.63914773 +1 -0.83772746 +1 -0.59752411 +1
H 6.28969467 +1 -2.31489250 +1 -0.11895445 +1
N 3.37793097 +1 0.17587664 +1 2.84126723 +1
H 3.18176864 +1 1.16527533 +1 2.97880806 +1
H 3.65200436 +1 -0.00551881 +1 1.87125114 +1
H 4.17505839 +1 -0.11063444 +1 3.43687927 +1
H 2.50734162 +1 -0.38219113 +1 3.09489332 +1
N -4.26815861 +1 -3.64785660 +1 3.55222809 +1
H -5.05903644 +1 -3.36542177 +1 2.97087874 +1
H -3.39614438 +1 -3.19329677 +1 3.26603937 +1
H -4.14525382 +1 -4.67534202 +1 3.51491918 +1
H -4.47974960 +1 -3.38909677 +1 4.54076147 +1
Tv 2.11745571 +1 -5.94418456 +1 5.31073074 +1
Tv 15.24493810 +1 3.31040700 +1 -5.90274266 +1
Tv -1.00901221 +1 -3.50625563 +1 -4.58642443 +1