GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_1 pd-ch-dhs-minim-PS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492481
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization Minimum
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 1.942469
Pd1 O5 2.101874
Pd1 O2 2.053133
O2 C8 1.272543
O3 C8 1.242740
O4 C6 1.308237
O4 H19 0.966945
O5 C6 1.210436
C6 H7 1.108015
C8 H9 1.111183
C10 C11 1.398413
C10 C13 1.395379
C10 H18 1.092672
C11 C12 1.399066
C12 H16 1.093301
C12 C15 1.397407
C13 C14 1.395055
C13 H20 1.093482
C14 H21 1.092715
C14 C15 1.393466
C15 H17 1.093706

Total SCF energy

Value Units
Total Energy -737.32273998 Eh
Nuclear Repulsion 925.40404073 Eh
Electronic Energy -1662.72678071 Eh
One Electron Energy -2897.88779439 Eh
Two Electron Energy 1235.16101368 Eh
Potential Energy -1389.63003594 Eh
Kinetic Energy 652.30729596 Eh
Virial Ratio 2.13033036

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.58244 5.75720 -2.82524
y -10.85708 10.65233 -0.20476
z -64.89914 63.97578 -0.92337
μ [Debye] 7.57291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32273998 Eh
Dispersion correction -0.02223957 Eh
Final Single Point Energy -737.34792952 Eh
Nuclear Repulsion 925.40404073 Eh
Zero point vibrational energy 0.15153476 Eh
Total enthalpy -737.18194918 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01924097 Eh
Rotational entropy 0.01517595 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05471853 Eh
Final Gibbs free energy -737.23666771 Eh

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