GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-19-t3 3o-tbubrettphos-19-t3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/823
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 C7 2.003063
Pd1 O2 1.998045
Pd1 O4 2.207759
Pd1 P24 2.487348
O2 H3 0.977469
O4 H5 0.983105
O4 H6 0.995440
C7 C9 1.434312
C7 C8 1.395603
C8 H19 1.100527
C8 C12 1.427324
C9 H17 1.103981
C9 C10 1.390680
C10 H18 1.102320
C10 C11 1.424644
C11 C16 1.426051
C11 C12 1.443529
C12 C13 1.427525
C13 C14 1.386940
C13 H22 1.101746
C14 C15 1.422360
C14 H23 1.100850
C15 H20 1.100627
C15 C16 1.387099
C16 H21 1.101688
P24 C38 1.933342
P24 C25 1.943982
P24 C51 1.890226
C25 C26 1.537065
C25 C34 1.536647
C25 C30 1.545588
C26 H28 1.105840
C26 H29 1.111470
C26 H27 1.106783
C30 H32 1.105498
C30 H31 1.106982
C30 H33 1.111699
C34 H35 1.111565
C34 H37 1.106261
C34 H36 1.099854
C38 C43 1.536231
C38 C47 1.542190
C38 C39 1.540009
C39 H42 1.105300
C39 H41 1.111392
C39 H40 1.109100
C43 H45 1.106758
C43 H44 1.103396
C43 H46 1.111576
C47 H50 1.107347
C47 H48 1.111434
C47 H49 1.108661
C51 C68 1.426363
C51 C52 1.429596
C52 C53 1.402126
C52 O63 1.363041
C53 C55 1.399004
C53 H54 1.097216
C55 H56 1.097395
C55 C57 1.399350
C57 C68 1.428125
C57 O58 1.369482
O58 C59 1.413601
C59 H60 1.113818
C59 H61 1.113184
C59 H62 1.105715
O63 C64 1.412575
C64 H66 1.106496
C64 H65 1.112661
C64 H67 1.112888
C68 C69 1.505892
C69 C96 1.419839
C69 C70 1.430951
C70 C81 1.408534
C70 C71 1.530826
C71 H76 1.108160
C71 C72 1.541404
C71 C77 1.537861
C72 H75 1.110193
C72 H73 1.109408
C72 H74 1.104681
C77 H79 1.108604
C77 H78 1.107257
C77 H80 1.109776
C81 C83 1.410329
C81 H82 1.101759
C83 C86 1.524125
C83 C84 1.400516
C84 H85 1.098082
C84 C96 1.410861
C86 H87 1.114337
C86 C92 1.542135
C86 C88 1.531321
C88 H90 1.108173
C88 H91 1.108498
C88 H89 1.108805
C92 H93 1.109050
C92 H94 1.109216
C92 H95 1.107994
C96 C97 1.525239
C97 C103 1.535011
C97 C99 1.542566
C97 H98 1.108429
C99 H102 1.110434
C99 H100 1.104662
C99 H101 1.109599
C103 H104 1.111041
C103 H105 1.110258
C103 H106 1.109335

Solvation input

CPCM Dielectric -0.01730159Eh

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 -2361.40942378 Eh
Nuclear Repulsion 7596.57490340 Eh
Electronic Energy -9957.98432718 Eh
One Electron Energy -18415.85919851 Eh
Two Electron Energy 8457.87487133 Eh
Potential Energy -4634.96526158 Eh
Kinetic Energy 2273.55583780 Eh
Virial Ratio 2.03864149
MP2 Energy -2365.36257115 Eh
Dispersion correction -0.102324668 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 65.32222 -62.49457 2.82765
y 96.81940 -94.89453 1.92487
z 1.55518 -0.13402 1.42116
μ [Debye] 9.41510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.40942378 Eh
CPCM Dielectric -0.01730159 Eh
Nuclear Repulsion 7596.5749034 Eh
MP2 Energy -2365.36257115 Eh
Dispersion correction -0.102324668 Eh

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