GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-20-ts-t3-t4 3o-tbubrettphos-20-ts-t3-t4-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/822
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 H5 1.920665
Pd1 O4 2.128124
Pd1 C7 2.199844
Pd1 O2 2.003083
Pd1 P24 2.349224
O2 H3 0.977557
O4 H5 1.327433
O4 H6 0.983511
H5 C7 1.340646
C7 C9 1.434361
C7 C8 1.398776
C8 C12 1.424187
C8 H19 1.100253
C9 C10 1.385022
C9 H17 1.101767
C10 H18 1.101855
C10 C11 1.428705
C11 C16 1.424883
C11 C12 1.444215
C12 C13 1.426626
C13 C14 1.386618
C13 H22 1.101651
C14 H23 1.100566
C14 C15 1.421921
C15 C16 1.388053
C15 H20 1.100761
C16 H21 1.101381
P24 C51 1.887174
P24 C25 1.930147
P24 C38 1.945264
C25 C26 1.540019
C25 C30 1.536833
C25 C34 1.542195
C26 H27 1.108922
C26 H28 1.111246
C26 H29 1.105267
C30 H33 1.106523
C30 H32 1.103198
C30 H31 1.111345
C34 H36 1.111227
C34 H37 1.108134
C34 H35 1.107284
C38 C47 1.536967
C38 C39 1.537406
C38 C43 1.546614
C39 H41 1.111204
C39 H40 1.106455
C39 H42 1.106894
C43 H44 1.105190
C43 H45 1.111504
C43 H46 1.107289
C47 H48 1.111074
C47 H50 1.106482
C47 H49 1.099463
C51 C52 1.429935
C51 C68 1.425880
C52 O63 1.362996
C52 C53 1.401607
C53 H54 1.097113
C53 C55 1.398600
C55 H56 1.097381
C55 C57 1.399395
C57 C68 1.429076
C57 O58 1.368250
O58 C59 1.413390
C59 H62 1.113788
C59 H60 1.113284
C59 H61 1.105674
O63 C64 1.412948
C64 H67 1.106457
C64 H66 1.112455
C64 H65 1.112854
C68 C69 1.505472
C69 C70 1.429890
C69 C96 1.419956
C70 C71 1.530574
C70 C81 1.407917
C71 C77 1.537632
C71 H76 1.107898
C71 C72 1.541678
C72 H73 1.110217
C72 H74 1.109510
C72 H75 1.105032
C77 H78 1.109826
C77 H79 1.107559
C77 H80 1.108784
C81 C83 1.406837
C81 H82 1.100550
C83 C86 1.521628
C83 C84 1.401672
C84 H85 1.101810
C84 C96 1.408585
C86 H87 1.112731
C86 C92 1.538693
C86 C88 1.537727
C88 H90 1.109716
C88 H89 1.108057
C88 H91 1.109225
C92 H95 1.110026
C92 H93 1.109546
C92 H94 1.108394
C96 C97 1.524960
C97 C103 1.536034
C97 C99 1.541674
C97 H98 1.108491
C99 H101 1.110405
C99 H102 1.105056
C99 H100 1.109635
C103 H106 1.110723
C103 H104 1.109438
C103 H105 1.109463

Solvation input

CPCM Dielectric -0.01741402Eh

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 -2361.36967081 Eh
Nuclear Repulsion 7563.46531144 Eh
Electronic Energy -9924.83498225 Eh
One Electron Energy -18349.47104409 Eh
Two Electron Energy 8424.63606184 Eh
Potential Energy -4634.84043884 Eh
Kinetic Energy 2273.47076803 Eh
Virial Ratio 2.03866287
MP2 Energy -2365.32587388 Eh
Dispersion correction -0.100325420 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 72.22645 -69.58092 2.64552
y 78.41309 -77.63101 0.78208
z -28.59700 28.15465 -0.44235
μ [Debye] 7.10164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.36967081 Eh
CPCM Dielectric -0.01741402 Eh
Nuclear Repulsion 7563.46531144 Eh
MP2 Energy -2365.32587388 Eh
Dispersion correction -0.100325420 Eh

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