GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_2 pd-ch-ieip-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492473
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 1.968269
Pd1 C12 2.235627
Pd1 C11 2.256560
Pd1 O3 2.131455
Pd1 O2 2.069429
O2 C8 1.266156
O3 C8 1.254987
O4 C6 1.211358
O5 C6 1.298433
C6 H7 1.117515
C8 H9 1.107364
C10 C13 1.378867
C10 H18 1.091622
C10 C11 1.416795
C11 H19 1.093260
C11 C12 1.419335
C12 H16 1.092304
C12 C15 1.418812
C13 H20 1.092163
C13 C14 1.411550
C14 C15 1.378916
C14 H21 1.092189
C15 H17 1.091782

Total SCF energy

Value Units
Total Energy -737.33062668 Eh
Nuclear Repulsion 963.66740466 Eh
Electronic Energy -1700.99803134 Eh
One Electron Energy -2973.55342682 Eh
Two Electron Energy 1272.55539548 Eh
Potential Energy -1389.57158082 Eh
Kinetic Energy 652.24095414 Eh
Virial Ratio 2.13045742

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.17354 0.15555 1.32909
y 4.76782 -5.25987 -0.49205
z -42.72061 41.43800 -1.28262
μ [Debye] 4.85855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33062668 Eh
Dispersion correction -0.023802 Eh
Final Single Point Energy -737.36100217 Eh
Nuclear Repulsion 963.66740466 Eh
Zero point vibrational energy 0.15124762 Eh
Total enthalpy -737.19567289 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.018525 Eh
Rotational entropy 0.01492227 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05374888 Eh
Final Gibbs free energy -737.24942177 Eh

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