GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-32-ts-xb-t3/3w-tbuxphos-32-ts-xb-t3-orcasp 3w-tbuxphos-32-ts-xb-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3594
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 2.027419
Pd1 O2 2.014411
Pd1 P24 2.428016
O2 H3 0.978107
O4 H5 0.978225
O4 H6 0.981476
C7 C9 1.435076
C7 C8 1.392670
C8 C12 1.428330
C8 H19 1.099486
C9 H17 1.103103
C9 C10 1.390199
C10 C11 1.424453
C10 H18 1.102088
C11 C16 1.425678
C11 C12 1.442584
C12 C13 1.427139
C13 H22 1.101739
C13 C14 1.387056
C14 C15 1.422083
C14 H23 1.100782
C15 H20 1.100557
C15 C16 1.387169
C16 H21 1.101547
P24 C84 1.923112
P24 C71 1.933255
P24 C25 1.858752
C25 C70 1.414378
C25 C26 1.424342
C26 C65 1.414539
C26 C27 1.503154
C27 C54 1.433283
C27 C28 1.429927
C28 C39 1.406512
C28 C29 1.529739
C29 C35 1.540944
C29 H34 1.108119
C29 C30 1.540444
C30 H32 1.110022
C30 H33 1.105718
C30 H31 1.108804
C35 H36 1.109861
C35 H38 1.109365
C35 H37 1.106211
C39 H40 1.102089
C39 C41 1.410060
C41 C52 1.400372
C41 C42 1.522870
C42 C48 1.531897
C42 H47 1.113682
C42 C43 1.542521
C43 H46 1.107789
C43 H44 1.108714
C43 H45 1.109037
C48 H49 1.108160
C48 H50 1.108655
C48 H51 1.108693
C52 H53 1.096378
C52 C54 1.418346
C54 C55 1.530364
C55 H56 1.107442
C55 C61 1.541914
C55 C57 1.531762
C57 H60 1.108346
C57 H58 1.108530
C57 H59 1.110179
C61 H62 1.107210
C61 H64 1.109291
C61 H63 1.109853
C65 C66 1.399013
C65 H97 1.099759
C66 C67 1.400854
C66 H69 1.100497
C67 H68 1.100476
C67 C70 1.400552
C70 H98 1.094887
C71 C80 1.537277
C71 C72 1.542129
C71 C76 1.540222
C72 H75 1.108002
C72 H73 1.111289
C72 H74 1.107206
C76 H77 1.111167
C76 H78 1.106186
C76 H79 1.109171
C80 H83 1.106208
C80 H82 1.106472
C80 H81 1.111265
C84 C85 1.537386
C84 C89 1.541542
C84 C93 1.534747
C85 H87 1.107414
C85 H88 1.106263
C85 H86 1.110853
C89 H90 1.111143
C89 H92 1.104630
C89 H91 1.107852
C93 H95 1.107627
C93 H94 1.111432
C93 H96 1.106312

Solvation input

CPCM Dielectric -0.01583023Eh

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 -2132.94987106 Eh
Nuclear Repulsion 6520.16706069 Eh
Electronic Energy -8653.11693175 Eh
One Electron Energy -15951.47551534 Eh
Two Electron Energy 7298.35858360 Eh
Potential Energy -4178.88830782 Eh
Kinetic Energy 2045.93843677 Eh
Virial Ratio 2.04252886
MP2 Energy -2136.53507651 Eh
Dispersion correction -0.096936769 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.74641 -17.26741 1.47900
y 79.08385 -76.99550 2.08835
z 3.94919 -4.07309 -0.12390
μ [Debye] 6.51217

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2132.94987106 Eh
CPCM Dielectric -0.01583023 Eh
Nuclear Repulsion 6520.16706069 Eh
MP2 Energy -2136.53507651 Eh
Dispersion correction -0.096936769 Eh

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