GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-60-ts-t2-t3ob/3w-tbuxphos-60-ts-t2-t3ob-orcasp 3w-tbuxphos-60-ts-t2-t3ob-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3578
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H60BO6PPd
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 O2 2.169129
Pd1 C12 2.018401
Pd1 O7 2.101754
Pd1 P34 2.478842
O2 B4 1.368264
O2 H3 1.197228
H3 O5 1.241553
B4 O6 1.384832
B4 O31 1.382408
O5 H33 0.979220
O5 H29 1.172665
O6 H30 0.975480
O7 H8 0.979161
O7 H10 1.209467
O9 H11 0.972798
O9 H10 1.232606
O9 H29 1.283262
C12 C13 1.392708
C12 C14 1.429882
C13 C17 1.431081
C13 H24 1.100248
C14 C15 1.387795
C14 H22 1.098475
C15 H23 1.102298
C15 C16 1.425683
C16 C21 1.425008
C16 C17 1.441164
C17 C18 1.426259
C18 H27 1.101560
C18 C19 1.387709
C19 C20 1.421434
C19 H28 1.100792
C20 C21 1.387908
C20 H25 1.100644
C21 H26 1.101611
O31 H32 0.973085
P34 C92 1.931620
P34 C35 1.933258
P34 C48 1.872638
C35 C40 1.537088
C35 C36 1.537005
C35 C44 1.540282
C36 H39 1.110755
C36 H38 1.104052
C36 H37 1.107806
C40 H41 1.105593
C40 H43 1.106001
C40 H42 1.111305
C44 H47 1.106034
C44 H46 1.111086
C44 H45 1.107393
C48 C53 1.427636
C48 C49 1.416574
C49 C50 1.399380
C49 H107 1.094369
C50 H106 1.100475
C50 C51 1.400259
C51 C52 1.397981
C51 H105 1.100553
C52 C53 1.416199
C52 H108 1.099965
C53 C54 1.503229
C54 C55 1.424258
C54 C81 1.422405
C55 C66 1.404287
C55 C56 1.525784
C56 H65 1.108774
C56 C61 1.541982
C56 C57 1.532848
C57 H59 1.109571
C57 H60 1.105559
C57 H58 1.109112
C61 H63 1.109729
C61 H62 1.107261
C61 H64 1.109860
C66 H67 1.100450
C66 C68 1.405925
C68 C69 1.523119
C68 C79 1.404633
C69 H78 1.111906
C69 C70 1.540648
C69 C74 1.531135
C70 H73 1.110192
C70 H72 1.108188
C70 H71 1.109473
C74 H75 1.107695
C74 H77 1.108028
C74 H76 1.110458
C79 H80 1.099415
C79 C81 1.410027
C81 C82 1.528802
C82 C88 1.541917
C82 C84 1.536670
C82 H83 1.108753
C84 H85 1.106083
C84 H87 1.108977
C84 H86 1.109983
C88 H90 1.109913
C88 H89 1.106325
C88 H91 1.109717
C92 C101 1.539451
C92 C97 1.542040
C92 C93 1.536812
C93 H95 1.111489
C93 H94 1.106001
C93 H96 1.106558
C97 H98 1.105619
C97 H100 1.111814
C97 H99 1.105005
C101 H104 1.111387
C101 H102 1.107737
C101 H103 1.107044

Solvation input

CPCM Dielectric -0.01556799Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
Pd 2.0200
O 2.2940
H 1.2000
B 1.9200
C 1.8500
P 2.1200

Total SCF energy

Value Units
Total Energy -2461.12463544 Eh
Nuclear Repulsion 8001.74220143 Eh
Electronic Energy -10462.86683687 Eh
One Electron Energy -19365.33654252 Eh
Two Electron Energy 8902.46970565 Eh
Potential Energy -4834.35005223 Eh
Kinetic Energy 2373.22541679 Eh
Virial Ratio 2.03703787
MP2 Energy -2465.2089 Eh
Dispersion correction -0.105383066 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.48636 14.62865 -1.85770
y -82.24242 81.71332 -0.52911
z 14.71474 -14.58423 0.13051
μ [Debye] 4.92089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2461.12463544 Eh
CPCM Dielectric -0.01556799 Eh
Nuclear Repulsion 8001.74220143 Eh
MP2 Energy -2465.2089 Eh
Dispersion correction -0.105383066 Eh

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