GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_2 pd-ch-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492504
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 2.067375
Pd1 O3 2.135657
Pd1 O5 1.968761
Pd1 C12 2.234175
Pd1 C11 2.250547
O2 C8 1.266387
O3 C8 1.254638
O4 C6 1.211270
O5 C6 1.298720
C6 H7 1.117432
C8 H9 1.107423
C10 H18 1.091604
C10 C11 1.417007
C10 C13 1.378722
C11 C12 1.419627
C11 H19 1.092917
C12 H16 1.092294
C12 C15 1.418612
C13 C14 1.411622
C13 H20 1.092131
C14 C15 1.378832
C14 H21 1.092165
C15 H17 1.091783

Total SCF energy

Value Units
Total Energy -737.33290321 Eh
Nuclear Repulsion 963.57536701 Eh
Electronic Energy -1700.90827022 Eh
One Electron Energy -2973.29057956 Eh
Two Electron Energy 1272.38230934 Eh
Potential Energy -1389.56429670 Eh
Kinetic Energy 652.23139349 Eh
Virial Ratio 2.13047748

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.92358 2.12431 1.20073
y 0.45853 -1.17116 -0.71263
z -42.80201 41.48960 -1.31240
μ [Debye] 4.87071

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33290321 Eh
Dispersion correction -0.02381423 Eh
Final Single Point Energy -737.36098662 Eh
Nuclear Repulsion 963.57536701 Eh
Zero point vibrational energy 0.15125287 Eh
Total enthalpy -737.19565355 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01851946 Eh
Rotational entropy 0.01491879 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05373987 Eh
Final Gibbs free energy -737.24939342 Eh

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