GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee03-ec1/3m-cyjohnphos-6omee03-ec1-orcasp 3m_cyjohnphos_6omee03_ec1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5406
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C41H54BO5PPd
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 O17 2.126735
Pd1 O2 1.990860
Pd1 C84 2.326502
Pd1 C83 2.271784
Pd1 P27 2.277358
O2 H3 0.980459
H4 C8 1.106395
H5 C7 1.109252
H6 C7 1.108440
C7 C14 1.528994
C7 H11 1.105792
C8 H9 1.108489
C8 H10 1.108422
C8 C13 1.538557
H12 C15 1.108631
C13 O23 1.433394
C13 C15 1.528799
C13 C14 1.585220
C14 O18 1.434353
C14 C22 1.538207
C15 H16 1.105774
C15 H24 1.109125
O17 B21 1.580655
O17 H19 0.977791
O18 B21 1.449929
H20 C22 1.107827
B21 C83 1.641322
B21 O23 1.443738
C22 H26 1.108502
C22 H25 1.107613
P27 C28 1.850609
P27 C72 1.872073
P27 C55 1.869989
C28 C33 1.410246
C28 C29 1.427248
C29 C30 1.410931
C29 C34 1.494317
C30 C31 1.401513
C30 H35 1.100486
C31 H37 1.100537
C31 C32 1.399989
C32 C33 1.401433
C32 H38 1.100905
C33 H36 1.096725
C34 C39 1.413056
C34 C43 1.408921
C39 C40 1.402151
C39 H46 1.100860
C40 C41 1.405511
C40 H47 1.100872
C41 C42 1.401747
C41 H44 1.100747
C42 H45 1.099900
C42 C43 1.402098
C43 H48 1.096494
H49 C51 1.110061
H50 C54 1.110641
C51 C54 1.535669
C51 C55 1.544674
C51 H56 1.108874
H52 C55 1.112815
H53 C54 1.110154
C54 C57 1.533182
C55 C59 1.540832
C57 C60 1.533151
C57 H61 1.110149
C57 H63 1.113517
H58 C60 1.113797
C59 C60 1.535400
C59 H62 1.108354
C59 H64 1.110055
C60 H65 1.110248
H66 C68 1.106987
H67 C71 1.112500
C68 C71 1.536485
C68 H73 1.110457
C68 C72 1.539738
H69 C72 1.111409
H70 C71 1.110738
C71 C74 1.533720
C72 C76 1.541962
C74 H80 1.114015
C74 H78 1.110499
C74 C77 1.533299
H75 C77 1.112277
C76 C77 1.535209
C76 H79 1.105684
C76 H81 1.112103
C77 H82 1.110404
C83 C85 1.442433
C83 C84 1.422919
C84 C88 1.443011
C84 H95 1.104439
C85 C86 1.376463
C85 H93 1.101063
C86 C87 1.437185
C86 H94 1.101317
C87 C88 1.433596
C87 C92 1.421913
C88 C89 1.420682
C89 H97 1.101069
C89 C90 1.386461
C90 C91 1.423813
C90 H98 1.099530
C91 O99 1.361164
C91 C92 1.398135
C92 H96 1.098289
O99 C100 1.414572
C100 H103 1.114191
C100 H101 1.105607
C100 H102 1.113089

Solvation input

CPCM Dielectric -0.01863332Eh

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 -2458.50280449 Eh
Nuclear Repulsion 7867.71660196 Eh
Electronic Energy -10326.21940645 Eh
One Electron Energy -19090.08010668 Eh
Two Electron Energy 8763.86070023 Eh
Potential Energy -4828.87065485 Eh
Kinetic Energy 2370.36785036 Eh
Virial Ratio 2.03718197
MP2 Energy -2462.54886245 Eh
Dispersion correction -0.100379687 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 50.22951 -47.52519 2.70432
y -7.72098 6.40553 -1.31544
z 79.94949 -78.22603 1.72346
μ [Debye] 8.81021

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.50280449 Eh
CPCM Dielectric -0.01863332 Eh
Nuclear Repulsion 7867.71660196 Eh
MP2 Energy -2462.54886245 Eh
Dispersion correction -0.100379687 Eh

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