GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-42-p1 3k-tbujohnphos-42-p1-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1018
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C50H62OP2Pd
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 C4 2.018677
Pd1 O2 2.044606
Pd1 P63 2.386171
O2 H3 0.976896
C4 C6 1.430409
C4 C5 1.393232
C5 C9 1.429362
C5 H16 1.100679
C6 H14 1.099773
C6 C7 1.388019
C7 H15 1.102288
C7 C8 1.425342
C8 C9 1.442185
C8 C13 1.425160
C9 C10 1.426461
C10 C11 1.387592
C10 H19 1.101833
C11 H20 1.100922
C11 C12 1.421537
C12 H17 1.100705
C12 C13 1.387814
C13 H18 1.101708
P21 C53 1.956029
P21 C43 1.934414
P21 C22 1.895259
C22 C23 1.429095
C22 C41 1.417917
C23 C24 1.417059
C23 C30 1.498809
C24 H25 1.100818
C24 C26 1.398595
C26 C28 1.398829
C26 H27 1.100561
C28 H29 1.098975
C28 C41 1.397595
C30 C31 1.411132
C30 C39 1.410397
C31 C33 1.403033
C31 H32 1.098610
C33 C35 1.403547
C33 H34 1.100650
C35 C37 1.403328
C35 H36 1.100489
C37 C39 1.403045
C37 H38 1.100697
C39 H40 1.100395
C41 H42 1.097668
C43 C49 1.535565
C43 C44 1.544156
C43 C45 1.537229
C44 H111 1.107191
C44 H112 1.102574
C44 H113 1.111249
C45 H47 1.104309
C45 H48 1.101765
C45 H46 1.111206
C49 H52 1.101687
C49 H50 1.101632
C49 H51 1.110935
C53 C55 1.534926
C53 C59 1.540628
C53 C54 1.536981
C54 H115 1.107224
C54 H116 1.110999
C54 H114 1.104425
C55 H56 1.107449
C55 H58 1.111496
C55 H57 1.104900
C59 H61 1.111396
C59 H60 1.106832
C59 H62 1.105353
P63 C74 1.888205
P63 C95 1.955631
P63 C64 1.954864
C64 C73 1.544308
C64 C65 1.540520
C64 C69 1.538396
C65 H66 1.111223
C65 H67 1.105870
C65 H68 1.105140
C69 H70 1.104759
C69 H71 1.102458
C69 H72 1.110526
C73 H108 1.104115
C73 H109 1.107845
C73 H110 1.110342
C74 C83 1.434298
C74 C75 1.413471
C75 C77 1.399248
C75 H76 1.092354
C77 C79 1.398676
C77 H78 1.100281
C79 H80 1.100429
C79 C81 1.397779
C81 C83 1.419255
C81 H82 1.099984
C83 C84 1.494666
C84 C93 1.405896
C84 C85 1.416760
C85 H86 1.101063
C85 C87 1.400497
C87 C89 1.405311
C87 H88 1.100628
C89 C91 1.401670
C89 H90 1.100647
C91 C93 1.403499
C91 H92 1.100292
C93 H94 1.099407
C95 C97 1.535842
C95 C101 1.540923
C95 C96 1.538923
C96 H106 1.105162
C96 H107 1.105743
C96 H105 1.110482
C97 H99 1.102372
C97 H98 1.110902
C97 H100 1.102094
C101 H103 1.106256
C101 H104 1.110893
C101 H102 1.103582

Solvation input

CPCM Dielectric -0.01966661Eh

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 -2820.99806912 Eh
Nuclear Repulsion 9192.16208418 Eh
Electronic Energy -12013.16015330 Eh
One Electron Energy -22224.99789570 Eh
Two Electron Energy 10211.83774239 Eh
Potential Energy -5552.87665240 Eh
Kinetic Energy 2731.87858327 Eh
Virial Ratio 2.03262205
MP2 Energy -2825.33412605 Eh
Dispersion correction -0.124708853 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.79647 -56.41546 1.38100
y 26.28460 -24.34520 1.93940
z -39.52289 37.58301 -1.93988
μ [Debye] 7.80608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2820.99806912 Eh
CPCM Dielectric -0.01966661 Eh
Nuclear Repulsion 9192.16208418 Eh
MP2 Energy -2825.33412605 Eh
Dispersion correction -0.124708853 Eh

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