GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H_ccnv/nebtsh_ccnv_run_1 pd-ch-nebtsh-minim-PS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501363
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.942323
Pd1 O5 2.101746
Pd1 O2 2.053715
O2 C8 1.272560
O3 C8 1.242807
O4 C6 1.308275
O4 H19 0.966975
O5 C6 1.210505
C6 H7 1.108026
C8 H9 1.111160
C10 C11 1.398443
C10 C13 1.395394
C10 H18 1.092680
C11 C12 1.399105
C12 H16 1.093290
C12 C15 1.397378
C13 C14 1.395048
C13 H20 1.093471
C14 H21 1.092711
C14 C15 1.393476
C15 H17 1.093715

Total SCF energy

Value Units
Total Energy -737.32270942 Eh
Nuclear Repulsion 925.49574881 Eh
Electronic Energy -1662.81845823 Eh
One Electron Energy -2898.06925809 Eh
Two Electron Energy 1235.25079987 Eh
Potential Energy -1389.63005729 Eh
Kinetic Energy 652.30734787 Eh
Virial Ratio 2.13033022

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.58970 8.72562 -2.86408
y -10.94268 10.74232 -0.20036
z -64.45190 63.65361 -0.79829
μ [Debye] 7.57455

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32270942 Eh
Dispersion correction -0.02224241 Eh
Final Single Point Energy -737.34792935 Eh
Nuclear Repulsion 925.49574881 Eh
Zero point vibrational energy 0.15154306 Eh
Total enthalpy -737.18194698 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0192248 Eh
Rotational entropy 0.01517515 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05470156 Eh
Final Gibbs free energy -737.23664854 Eh

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