GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee01-ecrxt/3m-cyjohnphos-6omee01-ecrxt-orcasp 3m_cyjohnphos_6omee01_ecrxt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5410
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 O2 1.977976
Pd1 P27 2.228143
Pd1 O17 2.193028
Pd1 O23 2.153702
O2 H3 0.980555
H4 C8 1.107193
H5 C7 1.107688
H6 C7 1.105584
C7 C14 1.530896
C7 H11 1.109031
C8 H9 1.107816
C8 H10 1.106678
C8 C13 1.532649
H12 C15 1.108983
C13 C15 1.527511
C13 C14 1.585314
C13 O23 1.452440
C14 O18 1.423030
C14 C22 1.539745
C15 H16 1.105036
C15 H24 1.108589
O17 H19 0.977035
O17 B21 1.522213
O18 B21 1.447586
H20 C22 1.107198
B21 C83 1.614288
B21 O23 1.557735
C22 H25 1.105535
C22 H26 1.108288
P27 C75 1.868126
P27 C34 1.850495
P27 C58 1.867238
H28 C29 1.100298
C29 C31 1.401577
C29 C32 1.400562
H30 C31 1.097518
C31 C34 1.411406
C32 H33 1.100525
C32 C35 1.400881
C34 C36 1.427362
C35 C36 1.410075
C35 H37 1.099802
C36 C38 1.492906
C38 C39 1.410957
C38 C45 1.411208
C39 H40 1.099225
C39 C41 1.402928
C41 H48 1.100828
C41 C46 1.404257
H42 C44 1.100697
H43 C45 1.100891
C44 C45 1.403097
C44 C46 1.404482
C46 H47 1.100563
H49 C52 1.109877
H50 C53 1.109780
H51 C53 1.108578
C52 H54 1.113807
C52 C55 1.534822
C52 C53 1.534255
C53 C58 1.543020
C55 H57 1.110038
C55 C60 1.534445
C55 H56 1.113297
C58 H59 1.113912
C58 C61 1.538884
C60 H64 1.110137
C60 H63 1.113749
C60 C61 1.536744
C61 H62 1.110885
C61 H65 1.108681
H66 C69 1.110553
H67 C70 1.107602
H68 C70 1.110238
C69 C70 1.536493
C69 H71 1.112378
C69 C72 1.533884
C70 C75 1.539603
C72 H74 1.110368
C72 H73 1.113901
C72 C77 1.533522
C75 C78 1.540440
C75 H76 1.110821
C77 C78 1.535009
C77 H80 1.112961
C77 H81 1.110135
C78 H82 1.107421
C78 H79 1.111817
C83 C84 1.393637
C83 C85 1.432802
C84 C88 1.425829
C84 H95 1.102729
C85 H93 1.101278
C85 C86 1.385701
C86 H94 1.101983
C86 C87 1.428475
C87 C88 1.443911
C87 C92 1.418725
C88 C89 1.422116
C89 C90 1.389032
C89 H97 1.100598
C90 H98 1.098488
C90 C91 1.426761
C91 C92 1.394994
C91 O99 1.366842
C92 H96 1.100174
O99 C100 1.411331
C100 H102 1.106339
C100 H101 1.114336
C100 H103 1.114075

Solvation input

CPCM Dielectric -0.02240764Eh

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 -2458.50654197 Eh
Nuclear Repulsion 7807.98925505 Eh
Electronic Energy -10266.49579702 Eh
One Electron Energy -18970.29328017 Eh
Two Electron Energy 8703.79748316 Eh
Potential Energy -4828.87289039 Eh
Kinetic Energy 2370.36634842 Eh
Virial Ratio 2.03718421
MP2 Energy -2462.54172683 Eh
Dispersion correction -0.099636661 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.05401 -3.90179 3.15222
y -36.43020 35.56216 -0.86805
z 121.73304 -119.12973 2.60331
μ [Debye] 10.62315

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.50654197 Eh
CPCM Dielectric -0.02240764 Eh
Nuclear Repulsion 7807.98925505 Eh
MP2 Energy -2462.54172683 Eh
Dispersion correction -0.099636661 Eh

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