GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_1 pd-ch-qci-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492500
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 C11 1.948690
Pd1 O5 2.089525
Pd1 O2 2.044345
O2 C8 1.274622
O3 C8 1.242413
O4 C6 1.294650
O4 H19 0.990347
O5 C6 1.222868
C6 H7 1.103882
C8 H9 1.110416
C10 C11 1.402059
C10 C13 1.396841
C10 H18 1.093001
C11 C12 1.402966
C12 H16 1.093682
C12 C15 1.395435
C13 C14 1.393827
C13 H20 1.093058
C14 H21 1.092476
C14 C15 1.394589
C15 H17 1.093121

Total SCF energy

Value Units
Total Energy -737.33629478 Eh
Nuclear Repulsion 924.70467300 Eh
Electronic Energy -1662.04096779 Eh
One Electron Energy -2895.61870422 Eh
Two Electron Energy 1233.57773643 Eh
Potential Energy -1389.61384304 Eh
Kinetic Energy 652.27754826 Eh
Virial Ratio 2.13040269

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.17612 8.92754 -1.24857
y -12.36533 12.07061 -0.29471
z -68.01302 67.01922 -0.99380
μ [Debye] 4.12479

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33629478 Eh
Dispersion correction -0.02327386 Eh
Final Single Point Energy -737.36405013 Eh
Nuclear Repulsion 924.704673 Eh
Zero point vibrational energy 0.15168691 Eh
Total enthalpy -737.19819207 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01863432 Eh
Rotational entropy 0.01514385 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05407978 Eh
Final Gibbs free energy -737.25227185 Eh

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