GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_1 pd-ch-ieip-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492468
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 O5 1.968623
Pd1 C12 2.235663
Pd1 C11 2.256528
Pd1 O2 2.068194
Pd1 O3 2.132840
O2 C8 1.266293
O3 C8 1.254849
O4 C6 1.211402
O5 C6 1.298365
C6 H7 1.117505
C8 H9 1.107361
C10 C13 1.378927
C10 H18 1.091623
C10 C11 1.416771
C11 H19 1.093206
C11 C12 1.419538
C12 H16 1.092290
C12 C15 1.418689
C13 H20 1.092170
C13 C14 1.411519
C14 C15 1.378910
C14 H21 1.092187
C15 H17 1.091799

Total SCF energy

Value Units
Total Energy -737.31947843 Eh
Nuclear Repulsion 927.41927924 Eh
Electronic Energy -1664.73875767 Eh
One Electron Energy -2900.91465887 Eh
Two Electron Energy 1236.17590119 Eh
Potential Energy -1389.60046322 Eh
Kinetic Energy 652.28098479 Eh
Virial Ratio 2.13037095

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.58752 -0.24831 1.33921
y 5.18419 -5.66279 -0.47860
z -42.69978 41.42542 -1.27436
μ [Debye] 4.85378

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31947843 Eh
Dispersion correction -0.02380456 Eh
Final Single Point Energy -737.36100678 Eh
Nuclear Repulsion 927.41927924 Eh
Zero point vibrational energy 0.15124743 Eh
Total enthalpy -737.19567714 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01852971 Eh
Rotational entropy 0.01492256 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05375388 Eh
Final Gibbs free energy -737.24943102 Eh

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