GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-10-ts-c3-c4/3x-tbubrettphos-10-ts-c3-c4-orcasp 3x-tbubrettphos-10-ts-c3-c4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3506
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 P24 2.291593
Pd1 O4 2.118341
Pd1 O2 2.025814
Pd1 C7 2.251926
Pd1 H6 1.922991
O2 H3 0.978625
O4 H5 0.979475
H6 C7 1.290925
C7 C8 1.398644
C7 C9 1.433988
C8 C12 1.424221
C8 H19 1.101472
C9 H17 1.101142
C9 C10 1.384784
C10 C11 1.427767
C10 H18 1.101781
C11 C16 1.424654
C11 C12 1.444323
C12 C13 1.426594
C13 C14 1.386720
C13 H22 1.101448
C14 C15 1.421746
C14 H23 1.100512
C15 C16 1.387979
C15 H20 1.100705
C16 H21 1.101355
P24 C25 1.935424
P24 C38 1.944855
P24 C51 1.904776
C25 C34 1.545700
C25 C30 1.532146
C25 C26 1.535698
C26 H28 1.110866
C26 H27 1.099422
C26 H29 1.106174
C30 H33 1.106931
C30 H32 1.110981
C30 H31 1.103708
C34 H37 1.102785
C34 H35 1.110632
C34 H36 1.107919
C38 C47 1.537170
C38 C43 1.539630
C38 C39 1.534091
C39 H42 1.102097
C39 H41 1.111175
C39 H40 1.106333
C43 H46 1.103020
C43 H45 1.110889
C43 H44 1.105743
C47 H50 1.104732
C47 H48 1.110247
C47 H49 1.105692
C51 C52 1.440077
C51 C68 1.427192
C52 C53 1.399639
C52 O63 1.364483
C53 H54 1.097017
C53 C55 1.397454
C55 H56 1.097200
C55 C57 1.397238
C57 C68 1.433517
C57 O58 1.369052
O58 C59 1.412302
C59 H61 1.113727
C59 H62 1.105882
C59 H60 1.113641
O63 C64 1.411374
C64 H67 1.113567
C64 H65 1.112486
C64 H66 1.105985
C68 C69 1.507733
C69 C70 1.429208
C69 C96 1.423652
C70 C71 1.530837
C70 C81 1.407093
C71 H76 1.110966
C71 C72 1.541583
C71 C77 1.536401
C72 H75 1.110498
C72 H73 1.109538
C72 H74 1.104395
C77 H78 1.107952
C77 H80 1.106665
C77 H79 1.110665
C81 C83 1.403077
C81 H82 1.100331
C83 C84 1.402760
C83 C86 1.521525
C84 C96 1.406873
C84 H85 1.101198
C86 H87 1.112108
C86 C92 1.539032
C86 C88 1.537014
C88 H90 1.109900
C88 H89 1.108327
C88 H91 1.109459
C92 H94 1.110130
C92 H93 1.108523
C92 H95 1.109757
C96 C97 1.528278
C97 H98 1.107586
C97 C99 1.541391
C97 C103 1.539304
C99 H100 1.103912
C99 H101 1.109895
C99 H102 1.110051
C103 H105 1.109016
C103 H104 1.106091
C103 H106 1.109553

Solvation input

CPCM Dielectric -0.01994743Eh

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 -2361.35333929 Eh
Nuclear Repulsion 7432.55128305 Eh
Electronic Energy -9793.90462235 Eh
One Electron Energy -18086.85912778 Eh
Two Electron Energy 8292.95450544 Eh
Potential Energy -4634.81454054 Eh
Kinetic Energy 2273.46120125 Eh
Virial Ratio 2.03866006
MP2 Energy -2365.3095925 Eh
Dispersion correction -0.099169271 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 81.46390 -80.03420 1.42970
y -205.69681 203.81619 -1.88062
z -67.40644 68.84692 1.44047
μ [Debye] 7.03291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.35333929 Eh
CPCM Dielectric -0.01994743 Eh
Nuclear Repulsion 7432.55128305 Eh
MP2 Energy -2365.3095925 Eh
Dispersion correction -0.099169271 Eh

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