GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-29-ts-xa-t3 3p-me4tbuxphos-29-ts-xa-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/766
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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 1.998095
Pd1 C7 2.005400
Pd1 P24 2.437775
O2 H3 0.977764
O4 H6 0.980483
O4 H5 0.982868
C7 C8 1.396331
C7 C9 1.431728
C8 C12 1.429261
C8 H19 1.103159
C9 H17 1.100103
C9 C10 1.388576
C10 H18 1.102431
C10 C11 1.425273
C11 C12 1.443341
C11 C16 1.425600
C12 C13 1.426606
C13 C14 1.387015
C13 H22 1.101568
C14 H23 1.100802
C14 C15 1.421832
C15 H20 1.100619
C15 C16 1.387189
C16 H21 1.101556
P24 C38 1.935400
P24 C51 1.882755
P24 C25 1.955574
C25 C34 1.545233
C25 C26 1.535813
C25 C30 1.533557
C26 H27 1.106086
C26 H29 1.105815
C26 H28 1.111472
C30 H33 1.111042
C30 H31 1.104676
C30 H32 1.102940
C34 H36 1.107907
C34 H35 1.134509
C34 H37 1.113401
C38 C47 1.534345
C38 C39 1.540804
C38 C43 1.542633
C39 H41 1.107324
C39 H40 1.111152
C39 H42 1.108764
C43 H46 1.111018
C43 H44 1.107560
C43 H45 1.108441
C47 H49 1.104812
C47 H48 1.111153
C47 H50 1.105436
C51 C52 1.424638
C51 C58 1.433768
C52 C53 1.505651
C52 C54 1.421356
C53 H97 1.096292
C53 H98 1.111574
C53 H99 1.107668
C54 C107 1.511127
C54 C55 1.412770
C55 C103 1.509617
C55 C56 1.419053
C56 C57 1.513953
C56 C58 1.424405
C57 H101 1.109163
C57 H100 1.102320
C57 H102 1.108981
C58 C59 1.510565
C59 C60 1.429808
C59 C86 1.427851
C60 C61 1.531869
C60 C71 1.407458
C61 C62 1.540221
C61 H66 1.107947
C61 C67 1.540527
C62 H65 1.109021
C62 H64 1.106444
C62 H63 1.109542
C67 H68 1.109973
C67 H70 1.109593
C67 H69 1.103796
C71 H72 1.101429
C71 C73 1.405420
C73 C76 1.525391
C73 C74 1.403254
C74 H75 1.096020
C74 C86 1.410133
C76 C77 1.541950
C76 H81 1.114053
C76 C82 1.531849
C77 H79 1.107602
C77 H78 1.109366
C77 H80 1.109170
C82 H83 1.108523
C82 H84 1.110107
C82 H85 1.108403
C86 C87 1.531468
C87 H88 1.105743
C87 C93 1.540378
C87 C89 1.533203
C89 H90 1.108346
C89 H92 1.104347
C89 H91 1.110743
C93 H95 1.103842
C93 H96 1.109136
C93 H94 1.109438
C103 H104 1.103135
C103 H106 1.108333
C103 H105 1.111490
C107 H108 1.102621
C107 H110 1.110134
C107 H109 1.110363

Solvation input

CPCM Dielectric -0.01591387Eh

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 -2289.63080253 Eh
Nuclear Repulsion 7481.41452986 Eh
Electronic Energy -9771.04533240 Eh
One Electron Energy -18081.91211002 Eh
Two Electron Energy 8310.86677763 Eh
Potential Energy -4491.51440883 Eh
Kinetic Energy 2201.88360630 Eh
Virial Ratio 2.03985097
MP2 Energy -2293.54506696 Eh
Dispersion correction -0.105636799 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 106.82883 -104.45025 2.37859
y -66.83865 67.58960 0.75095
z -21.19502 20.02619 -1.16882
μ [Debye] 7.00161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2289.63080253 Eh
CPCM Dielectric -0.01591387 Eh
Nuclear Repulsion 7481.41452986 Eh
MP2 Energy -2293.54506696 Eh
Dispersion correction -0.105636799 Eh

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