GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_2 pd-ch-idpptsh-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492492
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 O2 2.070210
Pd1 O3 2.130480
Pd1 C11 2.257063
Pd1 O5 1.967335
Pd1 C12 2.234633
O2 C8 1.266022
O3 C8 1.255026
O4 C6 1.211322
O5 C6 1.298606
C6 H7 1.117515
C8 H9 1.107333
C10 C11 1.416645
C10 H18 1.091623
C10 C13 1.378956
C11 H19 1.093317
C11 C12 1.419338
C12 H16 1.092289
C12 C15 1.418754
C13 H20 1.092141
C13 C14 1.411529
C14 C15 1.378889
C14 H21 1.092152
C15 H17 1.091781

Total SCF energy

Value Units
Total Energy -737.33102916 Eh
Nuclear Repulsion 963.42095345 Eh
Electronic Energy -1700.75198262 Eh
One Electron Energy -2973.05318507 Eh
Two Electron Energy 1272.30120245 Eh
Potential Energy -1389.56911341 Eh
Kinetic Energy 652.23808424 Eh
Virial Ratio 2.13046301

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.92767 2.19046 1.26279
y 5.31336 -5.79075 -0.47739
z -42.61217 41.26771 -1.34446
μ [Debye] 4.84284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33102916 Eh
Dispersion correction -0.02380704 Eh
Final Single Point Energy -737.36100131 Eh
Nuclear Repulsion 963.42095345 Eh
Zero point vibrational energy 0.15126291 Eh
Total enthalpy -737.19566199 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01851143 Eh
Rotational entropy 0.014922 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05373505 Eh
Final Gibbs free energy -737.24939704 Eh

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