GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6omee15-ts-et1-et2/3m-cyjohnphos-6omee15-ts-et1-et2-orcasp 3m_cyjohnphos_6omee15_ts_et1_et2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5388
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 2.101536
Pd1 C83 2.123919
Pd1 O2 1.987935
Pd1 P27 2.294199
O2 H3 0.977465
H4 C8 1.108237
H5 C7 1.105571
H6 C7 1.108708
C7 C14 1.528363
C7 H11 1.108295
C8 C13 1.536297
C8 H10 1.107570
C8 H9 1.107686
H12 C15 1.105349
C13 C14 1.588464
C13 C15 1.527102
C13 O23 1.443710
C14 O18 1.445243
C14 C22 1.534985
C15 H16 1.108855
C15 H24 1.108092
O17 B21 1.466944
O17 H19 0.984134
O18 B21 1.414743
H20 C22 1.107931
B21 O23 1.408144
C22 H26 1.105195
C22 H25 1.107464
P27 C75 1.868624
P27 C58 1.862773
P27 C34 1.850746
H28 C29 1.100393
C29 C32 1.400490
C29 C31 1.401762
H30 C31 1.097590
C31 C34 1.411232
C32 H33 1.100387
C32 C35 1.401274
C34 C36 1.425866
C35 H37 1.100823
C35 C36 1.409882
C36 C38 1.494286
C38 C45 1.410623
C38 C39 1.412153
C39 H40 1.100786
C39 C41 1.407501
C41 C46 1.406397
C41 H48 1.101590
H42 C44 1.100533
H43 C45 1.100707
C44 C46 1.404269
C44 C45 1.403830
C46 H47 1.100437
H49 C52 1.110158
H50 C53 1.108530
H51 C53 1.110801
C52 C53 1.534405
C52 H54 1.113000
C52 C55 1.534210
C53 C58 1.543495
C55 H56 1.113784
C55 H57 1.110380
C55 C60 1.534080
C58 H59 1.113646
C58 C61 1.538437
C60 H64 1.110523
C60 C61 1.536405
C60 H63 1.113561
C61 H65 1.109240
C61 H62 1.111774
H66 C69 1.110502
H67 C70 1.109184
H68 C70 1.110250
C69 H71 1.113386
C69 C72 1.534594
C69 C70 1.536586
C70 C75 1.537277
C72 H74 1.110364
C72 H73 1.113735
C72 C77 1.534248
C75 C78 1.539863
C75 H76 1.112476
C77 H80 1.113139
C77 H81 1.110101
C77 C78 1.535005
C78 H79 1.111873
C78 H82 1.108487
C83 C84 1.400015
C83 C85 1.439593
C84 C88 1.423671
C84 H95 1.102749
C85 H93 1.100504
C85 C86 1.383380
C86 C87 1.432496
C86 H94 1.101823
C87 C92 1.415657
C87 C88 1.445134
C88 C89 1.422678
C89 C90 1.387869
C89 H97 1.101559
C90 H98 1.098062
C90 C91 1.426939
C91 O99 1.362515
C91 C92 1.397450
C92 H96 1.100020
O99 C100 1.413991
C100 H102 1.113458
C100 H101 1.113416
C100 H103 1.105978

Solvation input

CPCM Dielectric -0.01922666Eh

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 -2458.49672922 Eh
Nuclear Repulsion 7540.01092743 Eh
Electronic Energy -9998.50765665 Eh
One Electron Energy -18435.45182344 Eh
Two Electron Energy 8436.94416678 Eh
Potential Energy -4828.77291572 Eh
Kinetic Energy 2370.27618650 Eh
Virial Ratio 2.03721952
MP2 Energy -2462.52982477 Eh
Dispersion correction -0.094785888 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.11581 -1.26517 -1.38098
y 20.66992 -21.29178 -0.62186
z 38.32107 -36.61659 1.70448
μ [Debye] 5.79567

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2458.49672922 Eh
CPCM Dielectric -0.01922666 Eh
Nuclear Repulsion 7540.01092743 Eh
MP2 Energy -2462.52982477 Eh
Dispersion correction -0.094785888 Eh

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