GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-run-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492474
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 C11 1.944382
Pd1 O5 2.104409
Pd1 O2 2.048234
O2 C8 1.273997
O3 C8 1.242438
O4 C6 1.320556
O4 H19 0.970718
O5 C6 1.211455
C6 H7 1.108266
C8 H9 1.110685
C10 C11 1.399655
C10 C13 1.395498
C10 H18 1.092731
C11 C12 1.401603
C12 H16 1.093881
C12 C15 1.399035
C13 C14 1.395722
C13 H20 1.093354
C14 H21 1.092512
C14 C15 1.393743
C15 H17 1.093623

Total SCF energy

Value Units
Total Energy -737.31106386 Eh
Nuclear Repulsion 915.95572999 Eh
Electronic Energy -1653.26679385 Eh
One Electron Energy -2878.71723577 Eh
Two Electron Energy 1225.45044192 Eh
Potential Energy -1389.61148548 Eh
Kinetic Energy 652.30042162 Eh
Virial Ratio 2.13032437

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.06952 7.40321 -1.66631
y -12.95014 12.34724 -0.60290
z -69.29932 67.93620 -1.36313
μ [Debye] 5.68261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31106386 Eh
Dispersion correction -0.02330691 Eh
Final Single Point Energy -737.33716881 Eh
Nuclear Repulsion 915.95572999 Eh
Zero point vibrational energy 0.14942141 Eh
Total enthalpy -737.17043598 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01783736 Eh
Rotational entropy 0.01517921 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05331819 Eh
Final Gibbs free energy -737.22375417 Eh

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