GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-67-t4ob-h2o/3w-tbuxphos-67-t4ob-h2o-orcasp 3w-tbuxphos-67-t4ob-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3564
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 O25 2.060192
Pd1 O24 2.164969
Pd1 O2 1.998062
Pd1 P31 2.276008
O2 H4 0.980511
H3 C5 1.100282
C5 C7 1.422530
C5 C6 1.389532
C6 C10 1.426971
C6 H17 1.099226
C7 H15 1.100346
C7 C8 1.387296
C8 H16 1.101368
C8 C9 1.426213
C9 C14 1.427939
C9 C10 1.442645
C10 C11 1.426107
C11 C12 1.385680
C11 H20 1.099717
C12 H21 1.099419
C12 C13 1.421990
C13 H18 1.100179
C13 C14 1.387763
C14 H19 1.101725
H22 O24 1.013325
H23 O24 0.982448
O25 B26 1.335085
B26 O29 1.395321
B26 O28 1.415914
H27 O28 0.974823
O29 H30 0.973631
P31 C32 1.941760
P31 C45 1.865731
P31 C93 1.935582
C32 C33 1.537090
C32 C37 1.538765
C32 C41 1.541950
C33 H36 1.106570
C33 H35 1.110909
C33 H34 1.106505
C37 H38 1.111040
C37 H39 1.107153
C37 H40 1.106237
C41 H42 1.107663
C41 H44 1.111106
C41 H43 1.105013
C45 C46 1.416225
C45 C54 1.427361
C46 C48 1.399309
C46 H47 1.095654
C48 H49 1.100369
C48 C50 1.400459
C50 H51 1.100513
C50 C52 1.398400
C52 C54 1.415955
C52 H53 1.100034
C54 C55 1.503029
C55 C56 1.424055
C55 C82 1.420962
C56 C57 1.528940
C56 C67 1.409082
C57 H66 1.108594
C57 C62 1.541007
C57 C58 1.537158
C58 H60 1.107518
C58 H59 1.109731
C58 H61 1.109005
C62 H63 1.109755
C62 H65 1.106789
C62 H64 1.109965
C67 C69 1.404778
C67 H68 1.101546
C69 C80 1.403582
C69 C70 1.521887
C70 C76 1.536609
C70 H71 1.112524
C70 C72 1.539488
C72 H73 1.110099
C72 H75 1.109866
C72 H74 1.108552
C76 H79 1.110020
C76 H78 1.109455
C76 H77 1.107010
C80 C82 1.405768
C80 H81 1.099600
C82 C83 1.523874
C83 H84 1.107804
C83 C85 1.540929
C83 C89 1.533619
C85 H87 1.109798
C85 H88 1.107604
C85 H86 1.109992
C89 H92 1.109666
C89 H90 1.109140
C89 H91 1.106946
C93 C94 1.540183
C93 C102 1.540066
C93 C98 1.541867
C94 H95 1.102837
C94 H97 1.111072
C94 H96 1.105674
C98 H99 1.111636
C98 H100 1.108163
C98 H101 1.106645
C102 H104 1.108482
C102 H103 1.111722
C102 H105 1.104408

Solvation input

CPCM Dielectric -0.01592328Eh

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
B 1.9200
P 2.1200

Total SCF energy

Value Units
Total Energy -2384.92316019 Eh
Nuclear Repulsion 7609.14137428 Eh
Electronic Energy -9994.06453446 Eh
One Electron Energy -18475.95352395 Eh
Two Electron Energy 8481.88898949 Eh
Potential Energy -4682.01519031 Eh
Kinetic Energy 2297.09203013 Eh
Virial Ratio 2.03823579
MP2 Energy -2388.86815164 Eh
Dispersion correction -0.100533114 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 51.51503 -50.80338 0.71165
y -30.00923 31.00168 0.99245
z 4.06744 -4.18477 -0.11734
μ [Debye] 3.11840

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.92316019 Eh
CPCM Dielectric -0.01592328 Eh
Nuclear Repulsion 7609.14137428 Eh
MP2 Energy -2388.86815164 Eh
Dispersion correction -0.100533114 Eh

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