Title: /3k-phjohnphos/3k-phjohnphos-18-t3-boh3/3k-phjohnphos-18-t3-boh3-orcasp 3k-phjohnphos-18-t3-boh3-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4388
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C34H32BO5PPd
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 2.009806
Pd1 C12 2.011241
Pd1 O4 2.192513
Pd1 P31 2.406054
O2 H3 0.978250
O4 H6 0.983262
O4 H5 0.989078
O7 B9 1.391424
O7 H8 0.973107
B9 O10 1.387623
B9 O11 1.355091
O10 H29 0.973052
O11 H30 1.032991
C12 C13 1.394716
C12 C14 1.431497
C13 H24 1.102654
C13 C17 1.428675
C14 C15 1.390445
C14 H22 1.102199
C15 C16 1.424674
C15 H23 1.102613
C16 C21 1.426277
C16 C17 1.443789
C17 C18 1.427189
C18 C19 1.386877
C18 H27 1.101397
C19 C20 1.422386
C19 H28 1.100881
C20 C21 1.387048
C20 H25 1.100753
C21 H26 1.101769
P31 C32 1.860294
P31 C53 1.841553
P31 C64 1.843127
C32 C51 1.411451
C32 C33 1.426207
C33 C34 1.488715
C33 C45 1.415813
C34 C35 1.419268
C34 C43 1.414173
C35 C37 1.404914
C35 H36 1.101593
C37 H38 1.100623
C37 C39 1.404295
C39 H40 1.100129
C39 C41 1.402833
C41 C43 1.403216
C41 H42 1.099625
C43 H44 1.098225
C45 C47 1.398640
C45 H46 1.100365
C47 C49 1.402394
C47 H48 1.100470
C49 C51 1.400192
C49 H50 1.100386
C51 H52 1.099806
C53 C54 1.410990
C53 C62 1.408341
C54 H55 1.101378
C54 C56 1.401174
C56 C58 1.403596
C56 H57 1.100686
C58 H59 1.100328
C58 C60 1.403202
C60 C62 1.403599
C60 H61 1.101001
C62 H63 1.100056
C64 C73 1.413361
C64 C65 1.411478
C65 C67 1.403719
C65 H66 1.100099
C67 C69 1.402872
C67 H68 1.100774
C69 H70 1.100794
C69 C71 1.404442
C71 C73 1.402234
C71 H72 1.100714
C73 H74 1.099804

Solvation input

CPCM Dielectric -0.02101509Eh

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 -2179.58390981 Eh
Nuclear Repulsion 5570.73002187 Eh
Electronic Energy -7750.31393167 Eh
One Electron Energy -14128.93836539 Eh
Two Electron Energy 6378.62443372 Eh
Potential Energy -4272.36659952 Eh
Kinetic Energy 2092.78268972 Eh
Virial Ratio 2.04147646
MP2 Energy -2182.98085258 Eh
Dispersion correction -0.075967572 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 42.90950 -40.60572 2.30378
y -10.11511 12.42271 2.30760
z 8.42319 -8.96535 -0.54216
μ [Debye] 8.40193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2179.58390981 Eh
CPCM Dielectric -0.02101509 Eh
Nuclear Repulsion 5570.73002187 Eh
MP2 Energy -2182.98085258 Eh
Dispersion correction -0.075967572 Eh

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