GENERAL INFO

Title: /3r-xphos/3r-xphos-10-ts-c3-c4/3r-xphos-10-ts-c3-c4-orcasp 3r-xphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3972
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H59O2PPd
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 O4 2.126389
Pd1 O2 2.019309
Pd1 P24 2.248778
Pd1 H6 1.907033
Pd1 C7 2.205870
O2 H3 0.978602
O4 H5 0.980728
H6 C7 1.299350
C7 C9 1.436079
C7 C8 1.398055
C8 H19 1.100735
C8 C12 1.425350
C9 H17 1.101356
C9 C10 1.384258
C10 C11 1.428928
C10 H18 1.101698
C11 C16 1.424355
C11 C12 1.444310
C12 C13 1.427168
C13 H22 1.100419
C13 C14 1.387178
C14 H23 1.100502
C14 C15 1.421259
C15 C16 1.388263
C15 H20 1.100630
C16 H21 1.101331
P24 C42 1.883690
P24 C25 1.885824
P24 C59 1.856235
C25 C26 1.539884
C25 C39 1.538330
C25 H38 1.111625
C26 C27 1.537589
C26 H36 1.107461
C26 H37 1.113649
C27 H28 1.110432
C27 C30 1.532276
C27 H29 1.111800
C30 H31 1.110271
C30 C33 1.531682
C30 H32 1.113743
C33 H34 1.112013
C33 H35 1.109797
C33 C39 1.534842
C39 H40 1.112068
C39 H41 1.105387
C42 C56 1.547644
C42 C43 1.542636
C42 H55 1.116135
C43 H53 1.106078
C43 C44 1.534575
C43 H54 1.110029
C44 H45 1.110418
C44 C47 1.532778
C44 H46 1.114913
C47 H49 1.112670
C47 H48 1.110584
C47 C50 1.532130
C50 H51 1.114150
C50 H52 1.110475
C50 C56 1.534418
C56 H58 1.106010
C56 H57 1.112132
C59 C60 1.414387
C59 C68 1.425636
C60 C61 1.399902
C60 H67 1.098197
C61 H62 1.100331
C61 C63 1.400421
C63 C65 1.399613
C63 H64 1.100479
C65 H66 1.099602
C65 C68 1.413861
C68 C69 1.504727
C69 C70 1.427110
C69 C96 1.423538
C70 C71 1.525935
C70 C81 1.406717
C71 C77 1.535740
C71 H76 1.108631
C71 C72 1.541212
C72 H75 1.109601
C72 H74 1.110445
C72 H73 1.105509
C77 H79 1.108489
C77 H78 1.106502
C77 H80 1.110674
C81 H82 1.100420
C81 C83 1.405788
C83 C84 1.402577
C83 C86 1.521509
C84 H85 1.101194
C84 C96 1.408496
C86 H87 1.112466
C86 C88 1.539446
C86 C92 1.537052
C88 H91 1.108203
C88 H90 1.109407
C88 H89 1.110222
C92 H93 1.109295
C92 H95 1.109743
C92 H94 1.108359
C96 C97 1.529080
C97 H98 1.109393
C97 C99 1.541692
C97 C103 1.534329
C99 H102 1.109725
C99 H101 1.106268
C99 H100 1.109734
C103 H106 1.109365
C103 H104 1.107053
C103 H105 1.108705

Solvation input

CPCM Dielectric -0.01654671Eh

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 -2287.30845409 Eh
Nuclear Repulsion 7460.03397513 Eh
Electronic Energy -9747.34242922 Eh
One Electron Energy -18036.18761588 Eh
Two Electron Energy 8288.84518666 Eh
Potential Energy -4486.82153949 Eh
Kinetic Energy 2199.51308539 Eh
Virial Ratio 2.03991582
MP2 Energy -2291.18353042 Eh
Dispersion correction -0.102049235 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.41725 -38.56910 0.84815
y 14.05027 -12.60951 1.44076
z -117.02992 114.59460 -2.43532
μ [Debye] 7.50840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2287.30845409 Eh
CPCM Dielectric -0.01654671 Eh
Nuclear Repulsion 7460.03397513 Eh
MP2 Energy -2291.18353042 Eh
Dispersion correction -0.102049235 Eh

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