GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-37-yb/3w-tbuxphos-37-yb-orcasp 3w-tbuxphos-37-yb-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3584
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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 2.143720
Pd1 O2 1.987574
Pd1 O28 2.148337
Pd1 P31 2.280774
O2 H3 0.989044
O4 B7 1.534764
O4 H6 0.981785
O5 B7 1.503507
O5 H26 0.972245
B7 O8 1.464326
B7 C9 1.625186
O8 H27 0.971631
C9 C10 1.393915
C9 C11 1.432221
C10 H21 1.103434
C10 C14 1.426199
C11 C12 1.386428
C11 H19 1.103859
C12 C13 1.425849
C12 H20 1.102194
C13 C14 1.443368
C13 C18 1.425712
C14 C15 1.426511
C15 H24 1.101685
C15 C16 1.387233
C16 C17 1.421854
C16 H25 1.100856
C17 H22 1.100814
C17 C18 1.387394
C18 H23 1.101743
O28 H30 0.986092
O28 H29 1.042477
P31 C45 1.865234
P31 C93 1.936733
P31 C32 1.930935
C32 C33 1.539525
C32 C37 1.540427
C32 C41 1.539402
C33 H35 1.108660
C33 H36 1.111052
C33 H34 1.104978
C37 H39 1.110550
C37 H38 1.107523
C37 H40 1.105663
C41 H42 1.103818
C41 H44 1.105830
C41 H43 1.110794
C45 C91 1.415911
C45 C46 1.427307
C46 C85 1.415247
C46 C47 1.503528
C47 C48 1.421994
C47 C74 1.425458
C48 C49 1.523011
C48 C59 1.406867
C49 H58 1.107427
C49 C54 1.541512
C49 C50 1.533696
C50 H53 1.110016
C50 H52 1.108980
C50 H51 1.108175
C54 H55 1.109517
C54 H56 1.109886
C54 H57 1.107623
C59 H60 1.100352
C59 C61 1.402721
C61 C62 1.520921
C61 C72 1.408178
C62 C67 1.538805
C62 H71 1.111894
C62 C63 1.535932
C63 H66 1.108573
C63 H65 1.109002
C63 H64 1.109988
C67 H68 1.106992
C67 H70 1.109377
C67 H69 1.111690
C72 H73 1.100700
C72 C74 1.410360
C74 C75 1.529486
C75 C81 1.537547
C75 H76 1.108928
C75 C77 1.541491
C77 H80 1.106316
C77 H78 1.109838
C77 H79 1.109517
C81 H84 1.108702
C81 H83 1.109735
C81 H82 1.106416
C85 C87 1.398664
C85 H86 1.099947
C87 H90 1.100448
C87 C88 1.400403
C88 H89 1.100314
C88 C91 1.399616
C91 H92 1.095502
C93 C94 1.543491
C93 C102 1.538468
C93 C98 1.537363
C94 H96 1.111130
C94 H97 1.106266
C94 H95 1.105010
C98 H99 1.106171
C98 H100 1.106652
C98 H101 1.110897
C102 H104 1.110836
C102 H103 1.107401
C102 H105 1.104330

Solvation input

CPCM Dielectric -0.01760856Eh

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 -2384.88770194 Eh
Nuclear Repulsion 7374.26914489 Eh
Electronic Energy -9759.15684683 Eh
One Electron Energy -18005.16038962 Eh
Two Electron Energy 8246.00354279 Eh
Potential Energy -4681.91490717 Eh
Kinetic Energy 2297.02720523 Eh
Virial Ratio 2.03824965
MP2 Energy -2388.83586611 Eh
Dispersion correction -0.098457712 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.44943 -9.43487 3.01456
y -63.23112 62.57013 -0.66099
z -1.68724 0.66171 -1.02553
μ [Debye] 8.26620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.88770194 Eh
CPCM Dielectric -0.01760856 Eh
Nuclear Repulsion 7374.26914489 Eh
MP2 Energy -2388.83586611 Eh
Dispersion correction -0.098457712 Eh

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