GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_3 pd-ch-dhs-minim-RCT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492557
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 O4 2.061548
Pd1 O5 2.060741
Pd1 O2 2.055172
Pd1 C8 2.394823
Pd1 O3 2.055715
O2 C8 1.260974
O3 C8 1.260922
O4 C6 1.260684
O5 C6 1.260809
C6 H7 1.106287
C8 H9 1.105731
C10 C13 1.394490
C10 H18 1.092276
C10 C11 1.395309
C11 C12 1.395486
C11 H19 1.092819
C12 H16 1.092280
C12 C15 1.394454
C13 H20 1.092322
C13 C14 1.394907
C14 C15 1.394971
C14 H21 1.093145
C15 H17 1.092290

Total SCF energy

Value Units
Total Energy -737.32957784 Eh
Nuclear Repulsion 946.30016244 Eh
Electronic Energy -1683.62974027 Eh
One Electron Energy -2938.66395142 Eh
Two Electron Energy 1255.03421115 Eh
Potential Energy -1389.59288000 Eh
Kinetic Energy 652.26330216 Eh
Virial Ratio 2.13041708

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.38257 -14.32863 0.05394
y -14.40730 14.36257 -0.04473
z -72.00773 71.78620 -0.22153
μ [Debye] 0.59059

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32957784 Eh
Dispersion correction -0.02363371 Eh
Final Single Point Energy -737.35549091 Eh
Nuclear Repulsion 946.30016244 Eh
Zero point vibrational energy 0.15093565 Eh
Total enthalpy -737.19088185 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01826751 Eh
Rotational entropy 0.01498213 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05355125 Eh
Final Gibbs free energy -737.2444331 Eh

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