GENERAL INFO

Title: /3z-adjohnphos/3z-adjohnphos-10-ts-c3-c4/3z-adjohnphos-10-ts-c3-c4-orcasp 3z-adjohnphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3266
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C42H49O2PPd
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 H6 1.922082
Pd1 O4 2.113153
Pd1 C7 2.234310
Pd1 O2 2.031490
Pd1 P24 2.289791
O2 H3 0.981240
O4 H5 0.979535
H6 C7 1.280452
C7 C9 1.434074
C7 C8 1.399323
C8 H19 1.102201
C8 C12 1.423596
C9 H17 1.101352
C9 C10 1.384472
C10 H18 1.101711
C10 C11 1.429037
C11 C12 1.444383
C11 C16 1.424693
C12 C13 1.426395
C13 C14 1.386926
C13 H22 1.101356
C14 C15 1.421821
C14 H23 1.100445
C15 C16 1.388283
C15 H20 1.100637
C16 H21 1.101191
P24 C71 1.939931
P24 C25 1.857866
P24 C46 1.921352
C25 C26 1.428210
C25 C44 1.413521
C26 C38 1.415111
C26 C27 1.502051
C27 C28 1.412799
C27 C36 1.411677
C28 H35 1.102056
C28 C29 1.405594
C29 C31 1.403778
C29 H30 1.102114
C31 C33 1.404395
C31 H32 1.100821
C33 C36 1.403964
C33 H34 1.100999
C36 H37 1.100601
C38 C40 1.399282
C38 H39 1.100496
C40 H41 1.100540
C40 C42 1.399995
C42 H43 1.100325
C42 C44 1.399889
C44 H45 1.096844
C46 C68 1.551242
C46 C47 1.546135
C46 C65 1.546035
C47 C50 1.542385
C47 H49 1.106458
C47 H48 1.106183
C50 H51 1.111211
C50 C62 1.538336
C50 C52 1.537926
C52 C54 1.538220
C52 H61 1.111419
C52 H53 1.106402
C54 H55 1.111046
C54 C65 1.543764
C54 C56 1.539602
C56 H59 1.111949
C56 H60 1.111270
C56 C57 1.540350
C57 C68 1.544825
C57 C62 1.538555
C57 H58 1.111180
C62 H64 1.111449
C62 H63 1.111490
C65 H66 1.107576
C65 H67 1.108598
C68 H69 1.108544
C68 H70 1.104182
C71 C72 1.558044
C71 C93 1.549315
C71 C90 1.551435
C72 H74 1.109652
C72 C75 1.540183
C72 H73 1.112175
C75 C87 1.538706
C75 H76 1.111045
C75 C77 1.538656
C77 H78 1.110604
C77 H86 1.111659
C77 C79 1.538959
C79 C81 1.538907
C79 H80 1.110841
C79 C90 1.541406
C81 H84 1.111737
C81 C82 1.538677
C81 H85 1.111664
C82 H83 1.111280
C82 C87 1.538705
C82 C93 1.546424
C87 H89 1.111341
C87 H88 1.111826
C90 H91 1.110106
C90 H92 1.108096
C93 H95 1.109347
C93 H94 1.107522

Solvation input

CPCM Dielectric -0.01618791Eh

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 -2243.40642798 Eh
Nuclear Repulsion 7061.67684654 Eh
Electronic Energy -9305.08327452 Eh
One Electron Energy -17182.83391989 Eh
Two Electron Energy 7877.75064537 Eh
Potential Energy -4399.35053124 Eh
Kinetic Energy 2155.94410325 Eh
Virial Ratio 2.04056799
MP2 Energy -2247.14097794 Eh
Dispersion correction -0.099619318 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.94958 22.72577 -0.22380
y 150.19636 -147.77689 2.41947
z -40.72823 39.12044 -1.60779
μ [Debye] 7.40572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2243.40642798 Eh
CPCM Dielectric -0.01618791 Eh
Nuclear Repulsion 7061.67684654 Eh
MP2 Energy -2247.14097794 Eh
Dispersion correction -0.099619318 Eh

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