GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_2 pd-ch-qci-minim-RCT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492503
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 2.061319
Pd1 O5 2.062965
Pd1 C8 2.394363
Pd1 O2 2.054864
Pd1 O3 2.054548
O2 C8 1.261008
O3 C8 1.260965
O4 C6 1.260885
O5 C6 1.260739
C6 H7 1.106269
C8 H9 1.105666
C10 C13 1.395113
C10 C11 1.394306
C10 H18 1.092239
C11 H19 1.092396
C11 C12 1.396566
C12 H16 1.092571
C12 C15 1.394510
C13 H20 1.092906
C13 C14 1.394611
C14 C15 1.394949
C14 H21 1.092648
C15 H17 1.092266

Total SCF energy

Value Units
Total Energy -737.32992328 Eh
Nuclear Repulsion 945.51171719 Eh
Electronic Energy -1682.84164047 Eh
One Electron Energy -2937.07295294 Eh
Two Electron Energy 1254.23131247 Eh
Potential Energy -1389.59492243 Eh
Kinetic Energy 652.26499915 Eh
Virial Ratio 2.13041467

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.30290 -9.26450 0.03841
y -22.02057 21.95983 -0.06075
z -71.27237 71.05893 -0.21344
μ [Debye] 0.57244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32992328 Eh
Dispersion correction -0.02360398 Eh
Final Single Point Energy -737.35573359 Eh
Nuclear Repulsion 945.51171719 Eh
Zero point vibrational energy 0.15100942 Eh
Total enthalpy -737.19016391 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.02043994 Eh
Rotational entropy 0.01498534 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05572689 Eh
Final Gibbs free energy -737.2458908 Eh

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