GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_3 pd-ch-dhs-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492556
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 O5 1.968548
Pd1 C12 2.235650
Pd1 C11 2.257454
Pd1 O3 2.131993
Pd1 O2 2.069011
O2 C8 1.266189
O3 C8 1.254864
O4 C6 1.211392
O5 C6 1.298387
C6 H7 1.117490
C8 H9 1.107367
C10 C13 1.378893
C10 H18 1.091619
C10 C11 1.416679
C11 H19 1.093274
C11 C12 1.419439
C12 H16 1.092276
C12 C15 1.418801
C13 H20 1.092181
C13 C14 1.411527
C14 C15 1.378918
C14 H21 1.092181
C15 H17 1.091800

Total SCF energy

Value Units
Total Energy -737.33075192 Eh
Nuclear Repulsion 963.71579484 Eh
Electronic Energy -1701.04654676 Eh
One Electron Energy -2973.64500219 Eh
Two Electron Energy 1272.59845543 Eh
Potential Energy -1389.57154690 Eh
Kinetic Energy 652.24079498 Eh
Virial Ratio 2.13045789

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.72992 -0.39295 1.33697
y 4.60011 -5.11360 -0.51349
z -42.74850 41.48128 -1.26722
μ [Debye] 4.86075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33075192 Eh
Dispersion correction -0.02380285 Eh
Final Single Point Energy -737.36100293 Eh
Nuclear Repulsion 963.71579484 Eh
Zero point vibrational energy 0.15124506 Eh
Total enthalpy -737.19567397 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01853138 Eh
Rotational entropy 0.01492223 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05375523 Eh
Final Gibbs free energy -737.2494292 Eh

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