GENERAL INFO

Title: /case_studies/pd_c_h_multistep/minima Pd-benzene-CH-reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492458
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization
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 O3 2.059242
Pd1 O2 2.059171
Pd1 C8 2.398437
Pd1 O4 2.058327
Pd1 O5 2.058458
Pd1 C6 2.397624
O2 C8 1.260823
O3 C8 1.260693
O4 C6 1.260727
O5 C6 1.260781
C6 H7 1.106018
C8 H9 1.106069
C10 C11 1.394807
C10 H18 1.092290
C10 C13 1.394780
C11 H19 1.092631
C11 C12 1.395072
C12 H16 1.092556
C12 C15 1.394872
C13 H20 1.092513
C13 C14 1.395335
C14 C15 1.394761
C14 H21 1.092562
C15 H17 1.092303

Total SCF energy

Value Units
Total Energy -737.24325459 Eh
Nuclear Repulsion 965.92777072 Eh
Electronic Energy -1703.17102532 Eh
One Electron Energy -2978.34605648 Eh
Two Electron Energy 1275.17503116 Eh
Potential Energy -1389.75398828 Eh
Kinetic Energy 652.51073369 Eh
Virial Ratio 2.12985613

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.04170 -2.03737 0.00432
y -14.17045 14.13384 -0.03661
z -72.68615 72.50236 -0.18379
μ [Debye] 0.47647

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.24325459 Eh
Dispersion correction -0.02366224 Eh
Final Single Point Energy -737.35569219 Eh
Nuclear Repulsion 965.92777072 Eh
Zero point vibrational energy 0.15101415 Eh
Total enthalpy -737.19105941 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01797142 Eh
Rotational entropy 0.01497715 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05325018 Eh
Final Gibbs free energy -737.2443096 Eh

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