GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_1 pd-ch-qci-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492499
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 2.070012
Pd1 O3 2.130912
Pd1 C11 2.256408
Pd1 O5 1.967755
Pd1 C12 2.234884
O2 C8 1.266093
O3 C8 1.254916
O4 C6 1.211317
O5 C6 1.298619
C6 H7 1.117500
C8 H9 1.107334
C10 C11 1.416597
C10 H18 1.091624
C10 C13 1.379010
C11 H19 1.093290
C11 C12 1.419509
C12 H16 1.092263
C12 C15 1.418673
C13 H20 1.092143
C13 C14 1.411513
C14 C15 1.378885
C14 H21 1.092140
C15 H17 1.091795

Total SCF energy

Value Units
Total Energy -737.31953673 Eh
Nuclear Repulsion 927.30976589 Eh
Electronic Energy -1664.62930261 Eh
One Electron Energy -2900.66780542 Eh
Two Electron Energy 1236.03850281 Eh
Potential Energy -1389.59771827 Eh
Kinetic Energy 652.27818154 Eh
Virial Ratio 2.13037590

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.93262 2.17673 1.24412
y 5.51312 -6.01043 -0.49731
z -42.57851 41.22668 -1.35183
μ [Debye] 4.83783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31953673 Eh
Dispersion correction -0.02380713 Eh
Final Single Point Energy -737.36100399 Eh
Nuclear Repulsion 927.30976589 Eh
Zero point vibrational energy 0.15126044 Eh
Total enthalpy -737.19566535 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01851781 Eh
Rotational entropy 0.01492192 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05374134 Eh
Final Gibbs free energy -737.24940669 Eh

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