GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-11-c4/3x-tbubrettphos-11-c4-orcasp 3x-tbubrettphos-11-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3504
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 O4 2.041281
Pd1 C7 2.314308
Pd1 O2 1.997081
Pd1 P24 2.384416
Pd1 C8 2.331175
O2 H3 0.985700
O4 H5 0.978815
H6 C7 1.099866
C7 C9 1.436832
C7 C8 1.416125
C8 H19 1.100302
C8 C12 1.443184
C9 H17 1.100858
C9 C10 1.377212
C10 H18 1.101394
C10 C11 1.437133
C11 C16 1.421590
C11 C12 1.437109
C12 C13 1.419067
C13 C14 1.391476
C13 H22 1.100885
C14 H23 1.100452
C14 C15 1.416404
C15 C16 1.391330
C15 H20 1.100539
C16 H21 1.101378
P24 C51 1.906442
P24 C38 1.951032
P24 C25 1.938365
C25 C30 1.533093
C25 C26 1.535963
C25 C34 1.543935
C26 H28 1.106469
C26 H27 1.110579
C26 H29 1.100001
C30 H31 1.106316
C30 H32 1.103911
C30 H33 1.110993
C34 H35 1.106373
C34 H37 1.110480
C34 H36 1.102531
C38 C39 1.539599
C38 C47 1.533208
C38 C43 1.537143
C39 H41 1.111250
C39 H42 1.105414
C39 H40 1.102385
C43 H44 1.110813
C43 H45 1.104825
C43 H46 1.103154
C47 H49 1.111457
C47 H50 1.106151
C47 H48 1.101514
C51 C52 1.437874
C51 C68 1.427936
C52 O63 1.364364
C52 C53 1.399442
C53 C55 1.396834
C53 H54 1.096958
C55 H56 1.097214
C55 C57 1.397158
C57 C68 1.433545
C57 O58 1.370177
O58 C59 1.412037
C59 H62 1.105902
C59 H61 1.113784
C59 H60 1.113766
O63 C64 1.408777
C64 H65 1.112470
C64 H66 1.106189
C64 H67 1.113990
C68 C69 1.509791
C69 C70 1.431259
C69 C96 1.422223
C70 C71 1.529519
C70 C81 1.405134
C71 H76 1.109937
C71 C77 1.536731
C71 C72 1.541228
C72 H75 1.109465
C72 H73 1.104070
C72 H74 1.110775
C77 H78 1.108563
C77 H79 1.110707
C77 H80 1.106700
C81 H82 1.099823
C81 C83 1.405039
C83 C86 1.521410
C83 C84 1.400326
C84 C96 1.408990
C84 H85 1.101901
C86 C92 1.537030
C86 C88 1.539040
C86 H87 1.112372
C88 H91 1.109935
C88 H89 1.109779
C88 H90 1.108542
C92 H94 1.109712
C92 H93 1.108361
C92 H95 1.109480
C96 C97 1.527918
C97 H98 1.107117
C97 C99 1.541543
C97 C103 1.539265
C99 H100 1.104021
C99 H101 1.109958
C99 H102 1.110013
C103 H105 1.109056
C103 H104 1.106361
C103 H106 1.109486

Solvation input

CPCM Dielectric -0.01966242Eh

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 -2361.37309727 Eh
Nuclear Repulsion 7553.76404138 Eh
Electronic Energy -9915.13713865 Eh
One Electron Energy -18330.03923121 Eh
Two Electron Energy 8414.90209256 Eh
Potential Energy -4634.84848442 Eh
Kinetic Energy 2273.47538715 Eh
Virial Ratio 2.03866227
MP2 Energy -2365.332219 Eh
Dispersion correction -0.100556399 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -198.58482 198.95815 0.37334
y -63.19512 63.61719 0.42207
z -98.97293 95.99465 -2.97828
μ [Debye] 7.70449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.37309727 Eh
CPCM Dielectric -0.01966242 Eh
Nuclear Repulsion 7553.76404138 Eh
MP2 Energy -2365.332219 Eh
Dispersion correction -0.100556399 Eh

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