GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-62-t3ob-h2o/3w-tbuxphos-62-t3ob-h2o-orcasp 3w-tbuxphos-62-t3ob-h2o-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3574
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 C9 1.999719
Pd1 O2 2.042142
Pd1 O26 2.187154
Pd1 P31 2.502249
O2 B3 1.373100
B3 O5 1.379781
B3 O4 1.394489
O4 H29 0.974244
O5 H28 0.993905
O6 H8 0.974957
O6 H7 1.009120
C9 C10 1.395289
C9 C11 1.428135
C10 C14 1.431423
C10 H21 1.104600
C11 C12 1.387294
C11 H19 1.099090
C12 H20 1.102177
C12 C13 1.427044
C13 C14 1.442035
C13 C18 1.424967
C14 C15 1.425388
C15 H24 1.101686
C15 C16 1.387791
C16 C17 1.421086
C16 H25 1.100823
C17 H22 1.100613
C17 C18 1.387783
C18 H23 1.101532
O26 H27 0.993724
O26 H30 0.987648
P31 C93 1.935788
P31 C32 1.936142
P31 C45 1.878842
C32 C41 1.537680
C32 C33 1.540239
C32 C37 1.540380
C33 H35 1.105029
C33 H34 1.111583
C33 H36 1.108674
C37 H39 1.110795
C37 H38 1.107295
C37 H40 1.104205
C41 H43 1.106062
C41 H42 1.111245
C41 H44 1.105649
C45 C46 1.416330
C45 C54 1.428515
C46 H47 1.094301
C46 C48 1.400015
C48 H49 1.100462
C48 C50 1.400119
C50 C51 1.398348
C50 H53 1.100463
C51 H52 1.100263
C51 C54 1.415326
C54 C55 1.501942
C55 C56 1.417718
C55 C82 1.428313
C56 C57 1.521391
C56 C67 1.409688
C57 C63 1.540546
C57 H62 1.108269
C57 C58 1.529213
C58 H59 1.108177
C58 H61 1.109223
C58 H60 1.104240
C63 H66 1.107948
C63 H64 1.109441
C63 H65 1.109868
C67 C69 1.402414
C67 H68 1.097518
C69 C80 1.410286
C69 C70 1.524241
C70 H71 1.114209
C70 C76 1.531373
C70 C72 1.542034
C72 H73 1.108959
C72 H74 1.108791
C72 H75 1.108050
C76 H78 1.108457
C76 H77 1.109359
C76 H79 1.108065
C80 H81 1.101570
C80 C82 1.409668
C82 C83 1.529331
C83 C85 1.538205
C83 H84 1.108646
C83 C89 1.540486
C85 H88 1.108531
C85 H86 1.107151
C85 H87 1.109601
C89 H90 1.109835
C89 H92 1.106359
C89 H91 1.109323
C93 C102 1.538163
C93 C94 1.542892
C93 C98 1.535958
C94 H97 1.111344
C94 H95 1.104828
C94 H96 1.107880
C98 H100 1.106714
C98 H99 1.105993
C98 H101 1.111433
C102 H103 1.110974
C102 H105 1.107524
C102 H104 1.105123

Solvation input

CPCM Dielectric -0.01887746Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2384.90800509 Eh
Nuclear Repulsion 7570.37830990 Eh
Electronic Energy -9955.28631499 Eh
One Electron Energy -18396.75871737 Eh
Two Electron Energy 8441.47240238 Eh
Potential Energy -4682.05944787 Eh
Kinetic Energy 2297.15144278 Eh
Virial Ratio 2.03820234
MP2 Energy -2388.85992531 Eh
Dispersion correction -0.101370944 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.28354 -45.29549 2.98805
y 70.69537 -68.40073 2.29463
z 16.78744 -17.81785 -1.03042
μ [Debye] 9.92785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2384.90800509 Eh
CPCM Dielectric -0.01887746 Eh
Nuclear Repulsion 7570.3783099 Eh
MP2 Energy -2388.85992531 Eh
Dispersion correction -0.101370944 Eh

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