GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-26-t6 3p-me4tbuxphos-26-t6-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/769
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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 O27 1.978305
Pd1 O2 2.103082
Pd1 P31 2.381799
O2 B4 1.578593
O2 H3 0.981287
B4 O6 1.459952
B4 O5 1.455430
B4 O7 1.456960
O5 H30 0.972426
O6 H29 0.971640
O7 H9 0.971738
H8 C10 1.103940
C10 C11 1.407526
C10 C12 1.432654
C11 H22 1.103925
C11 C15 1.436105
C12 C13 1.384628
C12 H20 1.100472
C13 H21 1.101720
C13 C14 1.435770
C14 C19 1.421576
C14 C15 1.438586
C15 C16 1.420461
C16 C17 1.389850
C16 H25 1.099171
C17 C18 1.417910
C17 H26 1.100658
C18 C19 1.390625
C18 H23 1.100525
C19 H24 1.101195
O27 H28 0.978802
P31 C58 1.900823
P31 C32 1.969547
P31 C45 1.941641
C32 C37 1.539232
C32 C41 1.545410
C32 C33 1.546134
C33 H34 1.102023
C33 H36 1.106577
C33 H35 1.111024
C37 H39 1.111221
C37 H38 1.106664
C37 H40 1.107015
C41 H43 1.110123
C41 H42 1.102774
C41 H44 1.105634
C45 C46 1.539721
C45 C54 1.539664
C45 C50 1.538093
C46 H48 1.110820
C46 H47 1.106399
C46 H49 1.105929
C50 H53 1.110820
C50 H52 1.102574
C50 H51 1.105339
C54 H56 1.111021
C54 H57 1.104367
C54 H55 1.107967
C58 C113 1.426140
C58 C59 1.433855
C59 C60 1.503751
C59 C98 1.424532
C60 C61 1.433967
C60 C87 1.426724
C61 C77 1.538287
C61 C62 1.408622
C62 C63 1.405431
C62 H76 1.098911
C63 C74 1.402625
C63 C64 1.521775
C64 C65 1.536276
C64 C70 1.539357
C64 H69 1.112858
C65 H66 1.107678
C65 H68 1.109218
C65 H67 1.110290
C70 H72 1.110020
C70 H71 1.109745
C70 H73 1.108508
C74 H75 1.098759
C74 C87 1.408854
C77 C82 1.535659
C77 H86 1.109539
C77 C78 1.543073
C78 H81 1.103484
C78 H80 1.109898
C78 H79 1.109194
C82 H83 1.110596
C82 H85 1.109218
C82 H84 1.109453
C87 C88 1.531838
C88 C94 1.532952
C88 H93 1.104350
C88 C89 1.540293
C89 H91 1.109151
C89 H92 1.103980
C89 H90 1.109478
C94 H96 1.110524
C94 H97 1.107757
C94 H95 1.102476
C98 C99 1.514808
C98 C103 1.419176
C99 H101 1.109945
C99 H100 1.107522
C99 H102 1.101874
C103 C108 1.410905
C103 C104 1.508850
C104 H106 1.103997
C104 H105 1.107272
C104 H107 1.112146
C108 C109 1.510966
C108 C113 1.421425
C109 H110 1.102759
C109 H111 1.110321
C109 H112 1.110200
C113 C114 1.502324
C114 H116 1.092494
C114 H115 1.111324
C114 H117 1.107317

Solvation input

CPCM Dielectric -0.01615670Eh

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 -2541.56214551 Eh
Nuclear Repulsion 8917.19012550 Eh
Electronic Energy -11458.75227100 Eh
One Electron Energy -21299.54634933 Eh
Two Electron Energy 9840.79407832 Eh
Potential Energy -4994.67456503 Eh
Kinetic Energy 2453.11241953 Eh
Virial Ratio 2.03605612
MP2 Energy -2545.8547434 Eh
Dispersion correction -0.116850515 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -95.27530 93.67622 -1.59908
y -85.80378 86.32450 0.52073
z 23.89952 -22.48317 1.41635
μ [Debye] 5.58864

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2541.56214551 Eh
CPCM Dielectric -0.0161567 Eh
Nuclear Repulsion 8917.1901255 Eh
MP2 Energy -2545.8547434 Eh
Dispersion correction -0.116850515 Eh

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