GENERAL INFO

Title: /unlig-pdoh2/unlig-pdoh2-17-ts-int6c-int7c/unlig-pdoh2-17-ts-int6c-int7c-orcasp unlig-pdoh2-17-ts-int6c-int7c-orcasp
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2650
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C20H22B2O7Pd
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 C7 1.970735
Pd1 C29 1.969358
O2 H4 0.989768
O2 B5 1.375909
O3 H25 0.976520
O3 B5 1.385405
B5 O6 1.378391
O6 H24 0.973926
C7 C8 1.393861
C7 C9 1.430306
C8 H19 1.101167
C8 C12 1.427981
C9 C10 1.389109
C9 H17 1.102090
C10 H18 1.101956
C10 C11 1.424908
C11 C12 1.443314
C11 C16 1.425769
C12 C13 1.426898
C13 H22 1.101221
C13 C14 1.386741
C14 C15 1.422015
C14 H23 1.100750
C15 H20 1.100598
C15 C16 1.387007
C16 H21 1.101533
B26 O46 1.414776
B26 O48 1.389864
B26 O27 1.374044
O27 H28 0.979407
C29 C44 1.435375
C29 C30 1.392891
C30 C32 1.430201
C30 H31 1.100882
C32 C33 1.426487
C32 C41 1.443149
C33 H34 1.101347
C33 C35 1.387073
C35 H36 1.100662
C35 C37 1.421612
C37 C39 1.387099
C37 H38 1.100447
C39 C41 1.425484
C39 H40 1.101386
C41 C42 1.425388
C42 H43 1.102073
C42 C44 1.389640
C44 H45 1.102687
O46 H47 0.980020
O48 H49 0.975529
O50 H51 0.980722
O50 H52 0.987042

Solvation input

CPCM Dielectric -0.01602645Eh

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

Total SCF energy

Value Units
Total Energy -1475.71073644 Eh
Nuclear Repulsion 3151.36935560 Eh
Electronic Energy -4627.08009204 Eh
One Electron Energy -8341.43456634 Eh
Two Electron Energy 3714.35447430 Eh
Potential Energy -2867.00363222 Eh
Kinetic Energy 1391.29289578 Eh
Virial Ratio 2.06067582
MP2 Energy -1478.29781687 Eh
Dispersion correction -0.046158167 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.73766 -7.14659 -1.40892
y -85.75036 85.14464 -0.60573
z 0.91172 -0.66024 0.25148
μ [Debye] 3.95020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1475.71073644 Eh
CPCM Dielectric -0.01602645 Eh
Nuclear Repulsion 3151.3693556 Eh
MP2 Energy -1478.29781687 Eh
Dispersion correction -0.046158167 Eh

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