GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-29-ts-xa-t3 3o-tbubrettphos-29-ts-xa-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/813
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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 O2 1.992904
Pd1 C7 2.003033
Pd1 P24 2.432423
O2 H3 0.977880
O4 H5 0.980277
O4 H6 0.983609
C7 C8 1.396024
C7 C9 1.431336
C8 H19 1.103327
C8 C12 1.429758
C9 C10 1.388097
C9 H17 1.100603
C10 H18 1.102463
C10 C11 1.425541
C11 C16 1.425615
C11 C12 1.443709
C12 C13 1.426569
C13 C14 1.387026
C13 H22 1.101557
C14 H23 1.100818
C14 C15 1.421770
C15 H20 1.100610
C15 C16 1.387194
C16 H21 1.101560
P24 C51 1.869851
P24 C38 1.927097
P24 C25 1.937624
C25 C34 1.545140
C25 C26 1.532529
C25 C30 1.534990
C26 H28 1.103311
C26 H27 1.106656
C26 H29 1.111789
C30 H31 1.104979
C30 H32 1.104631
C30 H33 1.111143
C34 H35 1.131531
C34 H36 1.107923
C34 H37 1.113075
C38 C39 1.540126
C38 C47 1.534829
C38 C43 1.542604
C39 H40 1.106150
C39 H42 1.111204
C39 H41 1.108582
C43 H46 1.110945
C43 H44 1.108100
C43 H45 1.108514
C47 H49 1.111636
C47 H50 1.105315
C47 H48 1.104221
C51 C52 1.427432
C51 C68 1.424117
C52 O53 1.365969
C52 C58 1.400701
O53 C54 1.413042
C54 H55 1.112735
C54 H57 1.106219
C54 H56 1.112960
C58 H59 1.097430
C58 C60 1.400450
C60 C61 1.400707
C60 H67 1.097425
C61 O62 1.367854
C61 C68 1.427897
O62 C63 1.414024
C63 H65 1.113168
C63 H66 1.105609
C63 H64 1.113512
C68 C69 1.506950
C69 C96 1.422913
C69 C70 1.426355
C70 C71 1.529697
C70 C81 1.409332
C71 H76 1.109075
C71 C77 1.542985
C71 C72 1.536936
C72 H75 1.105920
C72 H74 1.109616
C72 H73 1.109020
C77 H79 1.104468
C77 H78 1.110118
C77 H80 1.109800
C81 H82 1.099370
C81 C83 1.405376
C83 C86 1.523778
C83 C84 1.403984
C84 H85 1.101338
C84 C96 1.405980
C86 C92 1.533791
C86 C87 1.540586
C86 H91 1.112706
C87 H90 1.108297
C87 H88 1.110010
C87 H89 1.109800
C92 H94 1.110099
C92 H93 1.107601
C92 H95 1.108437
C96 C97 1.526673
C97 C99 1.536461
C97 H98 1.109167
C97 C103 1.542880
C99 H102 1.108571
C99 H101 1.110704
C99 H100 1.109259
C103 H105 1.110394
C103 H104 1.109900
C103 H106 1.104004

Solvation input

CPCM Dielectric -0.01812267Eh

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 -2361.39286135 Eh
Nuclear Repulsion 7500.36504866 Eh
Electronic Energy -9861.75791002 Eh
One Electron Energy -18222.96720825 Eh
Two Electron Energy 8361.20929823 Eh
Potential Energy -4634.99268822 Eh
Kinetic Energy 2273.59982686 Eh
Virial Ratio 2.03861411
MP2 Energy -2365.34274507 Eh
Dispersion correction -0.100111955 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 88.70122 -85.81702 2.88420
y -56.16475 57.58732 1.42257
z -56.53550 55.20491 -1.33059
μ [Debye] 8.84632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.39286135 Eh
CPCM Dielectric -0.01812267 Eh
Nuclear Repulsion 7500.36504866 Eh
MP2 Energy -2365.34274507 Eh
Dispersion correction -0.100111955 Eh

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