GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_2 pd-ch-ieip-run-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492470
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 O5 1.982737
Pd1 O3 2.156208
Pd1 O2 2.033404
O2 C8 1.267764
O3 C8 1.252212
O4 C6 1.231161
O5 C6 1.283738
C6 H7 1.110458
C8 H9 1.107108
C10 C13 1.393374
C10 H18 1.091976
C10 C11 1.394470
C11 H19 1.091310
C11 C12 1.404357
C12 H16 1.092137
C12 C15 1.404719
C13 H20 1.092473
C13 C14 1.396504
C14 C15 1.391861
C14 H21 1.092398
C15 H17 1.092434

Total SCF energy

Value Units
Total Energy -737.31805136 Eh
Nuclear Repulsion 956.58519167 Eh
Electronic Energy -1693.90324303 Eh
One Electron Energy -2959.43472178 Eh
Two Electron Energy 1265.53147876 Eh
Potential Energy -1389.62603022 Eh
Kinetic Energy 652.30797886 Eh
Virial Ratio 2.13032199

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.45907 -10.87619 0.58289
y -2.60593 2.56150 -0.04443
z -58.09375 57.36489 -0.72886
μ [Debye] 2.37487

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31805136 Eh
Dispersion correction -0.02432303 Eh
Final Single Point Energy -737.34378188 Eh
Nuclear Repulsion 956.58519167 Eh
Zero point vibrational energy 0.15050715 Eh
Total enthalpy -737.17907264 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01651588 Eh
Rotational entropy 0.01492886 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05174635 Eh
Final Gibbs free energy -737.23081899 Eh

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