GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-09-c3 3o-tbubrettphos-09-c3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/833
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 2.058559
Pd1 C7 1.984689
Pd1 P24 2.328240
O2 H6 1.027883
O2 H3 0.983604
O4 H5 0.976214
C7 C8 1.390420
C7 C9 1.435044
C8 C12 1.427815
C8 H19 1.096800
C9 C10 1.388242
C9 H17 1.100278
C10 C11 1.424977
C10 H18 1.102209
C11 C12 1.441809
C11 C16 1.425145
C12 C13 1.426850
C13 C14 1.387330
C13 H22 1.101801
C14 C15 1.421815
C14 H23 1.100938
C15 C16 1.387705
C15 H20 1.100667
C16 H21 1.101729
P24 C51 1.894629
P24 C25 1.946260
P24 C38 1.941333
C25 C26 1.537183
C25 C30 1.536275
C25 C34 1.543515
C26 H27 1.111032
C26 H29 1.106562
C26 H28 1.106316
C30 H31 1.111083
C30 H32 1.106565
C30 H33 1.099503
C34 H37 1.107304
C34 H36 1.107594
C34 H35 1.111224
C38 C43 1.540087
C38 C39 1.538243
C38 C47 1.537960
C39 H40 1.102086
C39 H41 1.110692
C39 H42 1.108425
C43 H45 1.110507
C43 H44 1.102449
C43 H46 1.106879
C47 H50 1.102725
C47 H48 1.111128
C47 H49 1.106036
C51 C68 1.425628
C51 C52 1.431062
C52 C53 1.402007
C52 O63 1.363483
C53 C55 1.399147
C53 H54 1.097085
C55 H56 1.097487
C55 C57 1.398920
C57 C68 1.430253
C57 O58 1.366852
O58 C59 1.412196
C59 H62 1.105588
C59 H61 1.114057
C59 H60 1.113485
O63 C64 1.412949
C64 H65 1.112358
C64 H66 1.112982
C64 H67 1.106487
C68 C69 1.505411
C69 C96 1.429612
C69 C70 1.424085
C70 C71 1.530076
C70 C81 1.406251
C71 H76 1.109935
C71 C72 1.540101
C71 C77 1.534261
C72 H75 1.109512
C72 H74 1.109361
C72 H73 1.104125
C77 H78 1.108817
C77 H80 1.107322
C77 H79 1.109750
C81 H82 1.097572
C81 C83 1.401962
C83 C86 1.519971
C83 C84 1.403988
C84 H85 1.099930
C84 C96 1.409369
C86 C88 1.534082
C86 C92 1.542032
C86 H87 1.112346
C88 H90 1.109951
C88 H89 1.108729
C88 H91 1.108903
C92 H93 1.108784
C92 H95 1.109817
C92 H94 1.110909
C96 C97 1.530915
C97 H98 1.107467
C97 C103 1.539396
C97 C99 1.540875
C99 H102 1.105155
C99 H100 1.109548
C99 H101 1.110142
C103 H106 1.108910
C103 H104 1.109699
C103 H105 1.107054

Solvation input

CPCM Dielectric -0.01773099Eh

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 -2361.40959278 Eh
Nuclear Repulsion 7589.11275424 Eh
Electronic Energy -9950.52234702 Eh
One Electron Energy -18400.34387357 Eh
Two Electron Energy 8449.82152655 Eh
Potential Energy -4634.96529054 Eh
Kinetic Energy 2273.55569776 Eh
Virial Ratio 2.03864163
MP2 Energy -2365.37001785 Eh
Dispersion correction -0.102585652 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 90.03699 -86.52512 3.51187
y -20.21144 21.27650 1.06506
z -57.79953 56.21658 -1.58295
μ [Debye] 10.15871

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2361.40959278 Eh
CPCM Dielectric -0.01773099 Eh
Nuclear Repulsion 7589.11275424 Eh
MP2 Energy -2365.37001785 Eh
Dispersion correction -0.102585652 Eh

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