GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_2 pd-ch-idpptsh-run-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492490
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 O5 1.982847
Pd1 O3 2.157081
Pd1 O2 2.032546
O2 C8 1.267910
O3 C8 1.252187
O4 C6 1.231000
O5 C6 1.283683
C6 H7 1.110448
C8 H9 1.107154
C10 C13 1.393137
C10 H18 1.091962
C10 C11 1.394741
C11 H19 1.091269
C11 C12 1.404482
C12 H16 1.092224
C12 C15 1.404736
C13 H20 1.092465
C13 C14 1.396759
C14 C15 1.391710
C14 H21 1.092426
C15 H17 1.092424

Total SCF energy

Value Units
Total Energy -737.30438862 Eh
Nuclear Repulsion 952.69991067 Eh
Electronic Energy -1690.00429928 Eh
One Electron Energy -2951.62243544 Eh
Two Electron Energy 1261.61813616 Eh
Potential Energy -1389.61829602 Eh
Kinetic Energy 652.31390741 Eh
Virial Ratio 2.13029077

IR spectrum / Vibrational frequencies

Selected frequency :

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.91594 -8.36153 0.55440
y -2.20614 2.16075 -0.04539
z -58.59732 57.83906 -0.75825
μ [Debye] 2.39033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.30438862 Eh
Dispersion correction -0.02431023 Eh
Final Single Point Energy -737.34378973 Eh
Nuclear Repulsion 952.69991067 Eh
Zero point vibrational energy 0.14972376 Eh
Total enthalpy -737.166515 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01619036 Eh
Rotational entropy 0.01494129 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05143326 Eh
Final Gibbs free energy -737.21794826 Eh

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