GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_2 pd-ch-ieip-minim-RCT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492472
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 O4 2.064735
Pd1 O5 2.062086
Pd1 C8 2.394646
Pd1 O3 2.055094
Pd1 O2 2.054517
O2 C8 1.260963
O3 C8 1.261043
O4 C6 1.260588
O5 C6 1.260868
C6 H7 1.106269
C8 H9 1.105560
C10 C13 1.394783
C10 C11 1.394454
C10 H18 1.092242
C11 H19 1.092589
C11 C12 1.396935
C12 H16 1.092420
C12 C15 1.394240
C13 H20 1.092682
C13 C14 1.394679
C14 C15 1.395097
C14 H21 1.092987
C15 H17 1.092222

Total SCF energy

Value Units
Total Energy -737.32973859 Eh
Nuclear Repulsion 945.72017711 Eh
Electronic Energy -1683.04991570 Eh
One Electron Energy -2937.50037060 Eh
Two Electron Energy 1254.45045489 Eh
Potential Energy -1389.59273692 Eh
Kinetic Energy 652.26299833 Eh
Virial Ratio 2.13041785

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.17967 -17.11727 0.06240
y -11.63837 11.60239 -0.03597
z -73.18751 72.95391 -0.23360
μ [Debye] 0.62134

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32973859 Eh
Dispersion correction -0.02355631 Eh
Final Single Point Energy -737.35573977 Eh
Nuclear Repulsion 945.72017711 Eh
Zero point vibrational energy 0.15100363 Eh
Total enthalpy -737.19017298 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02032823 Eh
Rotational entropy 0.01499238 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05562223 Eh
Final Gibbs free energy -737.24579522 Eh

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