GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-10-ts-c3-c4/3w-tbuxphos-10-ts-c3-c4-orcasp 3w-tbuxphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3636
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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 C7 2.284816
Pd1 O4 2.121010
Pd1 H6 1.954693
Pd1 P24 2.296510
Pd1 O2 2.009791
O2 H3 0.980330
O4 H6 1.327499
O4 H5 0.983557
H6 C7 1.319966
C7 C9 1.432087
C7 C8 1.399535
C8 H19 1.103290
C8 C12 1.425195
C9 H17 1.099519
C9 C10 1.384920
C10 H18 1.102057
C10 C11 1.427841
C11 C16 1.424768
C11 C12 1.444194
C12 C13 1.426365
C13 H22 1.101397
C13 C14 1.386829
C14 H23 1.100528
C14 C15 1.421757
C15 C16 1.387990
C15 H20 1.100727
C16 H21 1.101354
P24 C25 1.948234
P24 C38 1.929986
P24 C51 1.871078
C25 C30 1.539995
C25 C34 1.545214
C25 C26 1.541672
C26 H28 1.111324
C26 H29 1.106359
C26 H27 1.106692
C30 H32 1.110687
C30 H31 1.106674
C30 H33 1.106099
C34 H35 1.106007
C34 H36 1.107633
C34 H37 1.111099
C38 C43 1.532665
C38 C47 1.537468
C38 C39 1.538410
C39 H40 1.111061
C39 H41 1.102866
C39 H42 1.106548
C43 H44 1.105843
C43 H46 1.102204
C43 H45 1.110522
C47 H48 1.110501
C47 H49 1.106700
C47 H50 1.105402
C51 C52 1.429410
C51 C97 1.416840
C52 C53 1.507973
C52 C91 1.417192
C53 C54 1.426970
C53 C80 1.427366
C54 C55 1.406974
C54 C70 1.530136
C55 H69 1.102064
C55 C56 1.404450
C56 C57 1.524742
C56 C67 1.405593
C57 H62 1.113376
C57 C58 1.541767
C57 C63 1.532916
C58 H60 1.109385
C58 H59 1.109933
C58 H61 1.107911
C63 H66 1.108428
C63 H64 1.109860
C63 H65 1.108383
C67 C80 1.409496
C67 H68 1.097801
C70 C76 1.542735
C70 H75 1.109282
C70 C71 1.536379
C71 H74 1.108927
C71 H72 1.109600
C71 H73 1.104451
C76 H79 1.109666
C76 H77 1.106413
C76 H78 1.109671
C80 C81 1.528216
C81 H90 1.108112
C81 C82 1.543200
C81 C86 1.534249
C82 H83 1.104899
C82 H84 1.109532
C82 H85 1.110126
C86 H88 1.103845
C86 H89 1.110547
C86 H87 1.108068
C91 C93 1.397719
C91 H92 1.099219
C93 H94 1.100449
C93 C95 1.399607
C95 C97 1.398409
C95 H96 1.100287
C97 H98 1.095541

Solvation input

CPCM Dielectric -0.01571215Eh

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 -2132.91438499 Eh
Nuclear Repulsion 6515.42486571 Eh
Electronic Energy -8648.33925069 Eh
One Electron Energy -15942.05606000 Eh
Two Electron Energy 7293.71680930 Eh
Potential Energy -4178.69914743 Eh
Kinetic Energy 2045.78476245 Eh
Virial Ratio 2.04258983
MP2 Energy -2136.50138107 Eh
Dispersion correction -0.094318235 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.04735 -20.15723 -1.10987
y 26.78873 -25.43707 1.35166
z -102.72799 100.63884 -2.08914
μ [Debye] 6.92532

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.91438499 Eh
CPCM Dielectric -0.01571215 Eh
Nuclear Repulsion 6515.42486571 Eh
MP2 Energy -2136.50138107 Eh
Dispersion correction -0.094318235 Eh

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