GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_2 pd-ch-qci-2-reoptTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492502
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization TS
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 1.983776
Pd1 O3 2.165733
Pd1 O2 2.030613
O2 C8 1.268517
O3 C8 1.251370
O4 C6 1.230805
O5 C6 1.283707
C6 H7 1.110494
C8 H9 1.107233
C10 C13 1.391781
C10 C11 1.396481
C10 H18 1.091947
C11 H19 1.091121
C11 C12 1.405207
C12 H16 1.092599
C12 C15 1.404581
C13 H20 1.092433
C13 C14 1.397711
C14 C15 1.390741
C14 H21 1.092486
C15 H17 1.092367

Total SCF energy

Value Units
Total Energy -737.31944834 Eh
Nuclear Repulsion 952.28577480 Eh
Electronic Energy -1689.60522314 Eh
One Electron Energy -2950.86526370 Eh
Two Electron Energy 1261.26004055 Eh
Potential Energy -1389.55594626 Eh
Kinetic Energy 652.23649792 Eh
Virial Ratio 2.13044801

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.67748 -8.13163 0.54585
y -11.54523 11.33143 -0.21380
z -57.41689 56.66025 -0.75664
μ [Debye] 2.43293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31944834 Eh
Dispersion correction -0.0243121 Eh
Final Single Point Energy -737.34375241 Eh
Nuclear Repulsion 952.2857748 Eh
Zero point vibrational energy 0.15052825 Eh
Total enthalpy -737.17952152 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01890585 Eh
Rotational entropy 0.01495067 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05415814 Eh
Final Gibbs free energy -737.23273397 Eh

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