GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-6ome08-c3-boh3/3m-cyjohnphos-6ome08-c3-boh3-orcasp 3m_cyjohnphos_6ome08_c3_boh3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5438
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C35H46BO6PPd
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 O7 2.178613
Pd1 P30 2.231720
Pd1 C17 1.988529
Pd1 O9 2.175685
O2 B4 1.519714
O2 H3 0.974659
B4 O7 1.528886
B4 O5 1.440163
B4 O6 1.451035
O5 H28 0.971356
O6 H29 0.971896
O7 H8 0.977325
O9 H11 0.975590
O9 H10 1.050466
H12 C14 1.102556
H13 C15 1.101932
C14 C15 1.388190
C14 C17 1.433952
C15 C18 1.428149
H16 C19 1.100164
C17 C20 1.392059
C18 C19 1.418771
C18 C21 1.443441
C19 C22 1.395376
C20 C21 1.427522
C20 H23 1.100756
C21 C24 1.422799
C22 O86 1.365984
C22 C25 1.426748
C24 H26 1.101676
C24 C25 1.388728
C25 H27 1.098324
P30 C31 1.850805
P30 C52 1.863065
P30 C69 1.862364
C31 C32 1.425025
C31 C50 1.411364
C32 C39 1.497238
C32 C33 1.410066
C33 H34 1.100646
C33 C35 1.401822
C35 C37 1.400860
C35 H36 1.100443
C37 H38 1.100258
C37 C50 1.401582
C39 C48 1.409193
C39 C40 1.413192
C40 C41 1.405365
C40 H47 1.099618
C41 C42 1.405451
C41 H46 1.100043
C42 C44 1.405160
C42 H43 1.100671
C44 H45 1.100479
C44 C48 1.404033
C48 H49 1.100324
C50 H51 1.097161
C52 H65 1.110593
C52 C53 1.535578
C52 C66 1.539070
C53 H64 1.111044
C53 C54 1.537735
C53 H63 1.109676
C54 H55 1.110619
C54 C57 1.535424
C54 H56 1.113469
C57 H59 1.114007
C57 H58 1.110506
C57 C60 1.534271
C60 C66 1.533824
C60 H61 1.111560
C60 H62 1.109917
C66 H67 1.112358
C66 H68 1.107595
C69 H82 1.114759
C69 C83 1.540139
C69 C70 1.542823
C70 C71 1.533285
C70 H81 1.109465
C70 H80 1.106694
C71 H72 1.110159
C71 H73 1.113324
C71 C74 1.535077
C74 C77 1.534825
C74 H75 1.110252
C74 H76 1.113484
C77 H79 1.110385
C77 H78 1.113586
C77 C83 1.537372
C83 H84 1.111233
C83 H85 1.108481
O86 C87 1.412250
C87 H89 1.113907
C87 H90 1.114056
C87 H88 1.106222

Solvation input

CPCM Dielectric -0.01882679Eh

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 -2300.95486828 Eh
Nuclear Repulsion 6557.40122859 Eh
Electronic Energy -8858.35609687 Eh
One Electron Energy -16265.02546209 Eh
Two Electron Energy 7406.66936522 Eh
Potential Energy -4514.68707723 Eh
Kinetic Energy 2213.73220895 Eh
Virial Ratio 2.03940073
MP2 Energy -2304.64317496 Eh
Dispersion correction -0.087377059 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.58623 28.60205 0.01582
y 117.33476 -114.95761 2.37714
z 18.53584 -19.44071 -0.90487
μ [Debye] 6.46528

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2300.95486828 Eh
CPCM Dielectric -0.01882679 Eh
Nuclear Repulsion 6557.40122859 Eh
MP2 Energy -2304.64317496 Eh
Dispersion correction -0.087377059 Eh

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