GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_2 pd-ch-dhs-minim-INTA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492484
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 1.968973
Pd1 C12 2.235453
Pd1 C11 2.257247
Pd1 O2 2.067760
Pd1 O3 2.132963
O2 C8 1.266314
O3 C8 1.254801
O4 C6 1.211440
O5 C6 1.298366
C6 H7 1.117487
C8 H9 1.107363
C10 C13 1.378943
C10 H18 1.091628
C10 C11 1.416775
C11 H19 1.093265
C11 C12 1.419525
C12 H16 1.092282
C12 C15 1.418687
C13 H20 1.092181
C13 C14 1.411497
C14 C15 1.378907
C14 H21 1.092189
C15 H17 1.091798

Total SCF energy

Value Units
Total Energy -737.31957278 Eh
Nuclear Repulsion 927.37873650 Eh
Electronic Energy -1664.69830928 Eh
One Electron Energy -2900.82360043 Eh
Two Electron Energy 1236.12529115 Eh
Potential Energy -1389.59989150 Eh
Kinetic Energy 652.28031872 Eh
Virial Ratio 2.13037225

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.04511 -0.70088 1.34423
y 5.01389 -5.51271 -0.49882
z -42.70459 41.44303 -1.26156
μ [Debye] 4.85430

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31957278 Eh
Dispersion correction -0.02380541 Eh
Final Single Point Energy -737.36100727 Eh
Nuclear Repulsion 927.3787365 Eh
Zero point vibrational energy 0.15124628 Eh
Total enthalpy -737.19567864 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01852892 Eh
Rotational entropy 0.01492233 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05375286 Eh
Final Gibbs free energy -737.2494315 Eh

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