GENERAL INFO

Title: /case_studies/pd_c_h_multistep/minima Pd-benzene-CH-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492459
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization Minimum
Method: DFT ( PBE0 )

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 C11 1.942668
Pd1 O5 2.101795
Pd1 O2 2.053866
O2 C8 1.272457
O3 C8 1.242832
O4 C6 1.308259
O4 H19 0.966957
O5 C6 1.210389
C6 H7 1.107975
C8 H9 1.111225
C10 C11 1.398424
C10 C13 1.395378
C10 H18 1.092688
C11 C12 1.399061
C12 H16 1.093290
C12 C15 1.397464
C13 C14 1.395122
C13 H20 1.093507
C14 H21 1.092777
C14 C15 1.393452
C15 H17 1.093720

Total SCF energy

Value Units
Total Energy -737.14193725 Eh
Nuclear Repulsion 963.73287663 Eh
Electronic Energy -1700.87481388 Eh
One Electron Energy -2975.19122531 Eh
Two Electron Energy 1274.31641142 Eh
Potential Energy -1390.01223501 Eh
Kinetic Energy 652.87029777 Eh
Virial Ratio 2.12907868

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.25426 6.41980 -2.83447
y -10.52962 10.34576 -0.18386
z -64.86504 63.97142 -0.89361
μ [Debye] 7.56865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.14193725 Eh
Dispersion correction -0.02223845 Eh
Final Single Point Energy -737.34792817 Eh
Nuclear Repulsion 963.73287663 Eh
Zero point vibrational energy 0.15153862 Eh
Total enthalpy -737.18194725 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01923387 Eh
Rotational entropy 0.01517608 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05471156 Eh
Final Gibbs free energy -737.23665881 Eh

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