GENERAL INFO

Title: /2d-potol3/2d-potol3-00-lpdoh2 2d-potol3-00-lpdoh2-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2038
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H46O4P2Pd2
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 P54 2.240015
Pd1 O4 1.984786
Pd1 O2 2.098736
Pd1 O9 2.111262
Pd1 Pd6 2.898428
O2 H3 0.977615
O2 Pd6 2.119284
O4 H5 0.980800
Pd6 P11 2.249447
Pd6 O7 1.983824
Pd6 O9 2.115462
O7 H8 0.981305
O9 H10 0.977652
P11 C26 1.839353
P11 C12 1.841404
P11 C40 1.848483
C12 C24 1.410008
C12 C13 1.425073
C13 C18 1.409372
C13 C14 1.505334
C14 H17 1.114321
C14 H16 1.106742
C14 H15 1.109074
C18 H19 1.101449
C18 C20 1.401701
C20 H21 1.100647
C20 C22 1.401116
C22 C24 1.401219
C22 H23 1.100270
C24 H25 1.099523
C26 C35 1.422247
C26 C27 1.409278
C27 C29 1.400878
C27 H28 1.100442
C29 H30 1.100401
C29 C31 1.402848
C31 H34 1.100746
C31 C32 1.401335
C32 H33 1.101621
C32 C35 1.409972
C35 C36 1.504527
C36 H38 1.111216
C36 H37 1.108317
C36 H39 1.106390
C40 C41 1.411976
C40 C49 1.425496
C41 C43 1.401265
C41 H42 1.108175
C43 C45 1.401364
C43 H44 1.100676
C45 H48 1.101044
C45 C46 1.401363
C46 H47 1.101662
C46 C49 1.411528
C49 C50 1.508981
C50 H53 1.107128
C50 H52 1.109126
C50 H51 1.106724
P54 C69 1.836544
P54 C55 1.839186
P54 C83 1.847360
C55 C56 1.425955
C55 C67 1.411268
C56 C57 1.507676
C56 C61 1.409940
C57 H58 1.109945
C57 H59 1.106983
C57 H60 1.112116
C61 C63 1.400607
C61 H62 1.100727
C63 C65 1.402181
C63 H64 1.100868
C65 H66 1.100296
C65 C67 1.400364
C67 H68 1.099583
C69 C70 1.409562
C69 C78 1.422926
C70 H71 1.100326
C70 C72 1.400496
C72 C74 1.402735
C72 H73 1.100332
C74 H77 1.100793
C74 C75 1.401237
C75 H76 1.101347
C75 C78 1.410570
C78 C79 1.502935
C79 H81 1.109462
C79 H82 1.106671
C79 H80 1.114698
C83 C84 1.411517
C83 C92 1.424122
C84 H85 1.102106
C84 C86 1.400142
C86 C88 1.401604
C86 H87 1.100275
C88 C89 1.401168
C88 H91 1.100708
C89 C92 1.411240
C89 H90 1.101518
C92 C93 1.506292
C93 H96 1.106790
C93 H94 1.106902
C93 H95 1.109225

Solvation input

CPCM Dielectric -0.02434789Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2860.39778240 Eh
Nuclear Repulsion 8291.92149473 Eh
Electronic Energy -11152.31927714 Eh
One Electron Energy -20547.39499840 Eh
Two Electron Energy 9395.07572127 Eh
Potential Energy -5552.92215109 Eh
Kinetic Energy 2692.52436869 Eh
Virial Ratio 2.06234796
MP2 Energy -2864.67307529 Eh
Dispersion correction -0.107484542 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.95596 39.06651 0.11055
y 5.64470 -5.82248 -0.17778
z 122.38551 -122.51054 -0.12503
μ [Debye] 0.61979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2860.3977824 Eh
CPCM Dielectric -0.02434789 Eh
Nuclear Repulsion 8291.92149473 Eh
MP2 Energy -2864.67307529 Eh
Dispersion correction -0.107484542 Eh

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