GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-43-t3-lig/3j-iprjohnphos-43-t3-lig-orcasp 3j-iprjohnphos-43-t3-lig-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4432
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C46H56O2P2Pd
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Pd1 P23 2.434143
Pd1 O2 2.003561
Pd1 C6 2.013404
Pd1 O4 2.197294
O2 H3 0.977751
O4 H107 1.019271
O4 H5 0.976122
C6 C7 1.393299
C6 C8 1.429610
C7 C11 1.428252
C7 H18 1.100112
C8 C9 1.388328
C8 H16 1.099933
C9 H17 1.102722
C9 C10 1.426378
C10 C11 1.442625
C10 C15 1.425268
C11 C12 1.426791
C12 C13 1.388606
C12 H21 1.101425
C13 C14 1.422174
C13 H22 1.101198
C14 H19 1.100827
C14 C15 1.388348
C15 H20 1.101867
P23 C24 1.864416
P23 C55 1.902685
P23 C45 1.890500
C24 C25 1.420975
C24 C43 1.414092
C25 C26 1.417097
C25 C32 1.487867
C26 H27 1.100455
C26 C28 1.398038
C28 H29 1.100653
C28 C30 1.403569
C30 H31 1.100572
C30 C43 1.399172
C32 C41 1.413081
C32 C33 1.412553
C33 H34 1.101353
C33 C35 1.402144
C35 C37 1.404643
C35 H36 1.100754
C37 H38 1.100661
C37 C39 1.402547
C39 H40 1.099881
C39 C41 1.403260
C41 H42 1.099201
C43 H44 1.100769
C45 H46 1.113908
C45 C51 1.534884
C45 C47 1.536215
C47 H48 1.108833
C47 H50 1.107129
C47 H49 1.110296
C51 H54 1.110222
C51 H53 1.110353
C51 H52 1.106914
C55 C61 1.534296
C55 H56 1.112531
C55 C57 1.530498
C57 H59 1.110310
C57 H58 1.108852
C57 H60 1.105579
C61 H64 1.111990
C61 H63 1.109947
C61 H62 1.106168
P65 C66 1.879072
P65 C76 1.855566
P65 C97 1.901334
C66 C71 1.534815
C66 C67 1.529048
C66 H75 1.107820
C67 H68 1.109589
C67 H69 1.107730
C67 H70 1.105280
C71 H72 1.109946
C71 H73 1.110983
C71 H74 1.107777
C76 C77 1.423880
C76 C95 1.414278
C77 C78 1.491930
C77 C89 1.412448
C78 C79 1.410891
C78 C87 1.411275
C79 H80 1.099744
C79 C81 1.402902
C81 H82 1.100777
C81 C83 1.404267
C83 C85 1.404088
C83 H84 1.100608
C85 C87 1.402714
C85 H86 1.100709
C87 H88 1.101396
C89 C91 1.401034
C89 H90 1.100783
C91 H92 1.100718
C91 C93 1.401207
C93 C95 1.401030
C93 H94 1.099674
C95 H96 1.102624
C97 C103 1.532052
C97 C99 1.536213
C97 H98 1.112618
C99 H101 1.109001
C99 H102 1.110589
C99 H100 1.106737
C103 H105 1.106849
C103 H104 1.109143
C103 H106 1.110366

Solvation input

CPCM Dielectric -0.02158228Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2740.60824862 Eh
Nuclear Repulsion 8192.66111310 Eh
Electronic Energy -10933.26936172 Eh
One Electron Energy -20124.53726659 Eh
Two Electron Energy 9191.26790486 Eh
Potential Energy -5392.58788522 Eh
Kinetic Energy 2651.97963660 Eh
Virial Ratio 2.03341979
MP2 Energy -2744.71043371 Eh
Dispersion correction -0.108799252 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.77940 -31.37113 -1.59172
y -70.00972 70.15243 0.14271
z -100.18967 97.09729 -3.09238
μ [Debye] 8.84778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2740.60824862 Eh
CPCM Dielectric -0.02158228 Eh
Nuclear Repulsion 8192.6611131 Eh
MP2 Energy -2744.71043371 Eh
Dispersion correction -0.108799252 Eh

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