GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_3 pd-ch-ieip-minim_PS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492477
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 1.942462
Pd1 O5 2.101847
Pd1 O2 2.052946
O2 C8 1.272554
O3 C8 1.242729
O4 C6 1.308244
O4 H19 0.966944
O5 C6 1.210429
C6 H7 1.108009
C8 H9 1.111186
C10 C11 1.398411
C10 C13 1.395385
C10 H18 1.092671
C11 C12 1.399068
C12 H16 1.093298
C12 C15 1.397400
C13 C14 1.395056
C13 H20 1.093483
C14 H21 1.092715
C14 C15 1.393465
C15 H17 1.093707

Total SCF energy

Value Units
Total Energy -737.32275108 Eh
Nuclear Repulsion 925.40171683 Eh
Electronic Energy -1662.72446791 Eh
One Electron Energy -2897.88238532 Eh
Two Electron Energy 1235.15791741 Eh
Potential Energy -1389.63050263 Eh
Kinetic Energy 652.30775155 Eh
Virial Ratio 2.13032959

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.87158 6.04114 -2.83044
y -10.41918 10.23985 -0.17933
z -64.90939 63.99691 -0.91248
μ [Debye] 7.57274

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.32275108 Eh
Dispersion correction -0.02223778 Eh
Final Single Point Energy -737.34792978 Eh
Nuclear Repulsion 925.40171683 Eh
Zero point vibrational energy 0.15153574 Eh
Total enthalpy -737.18194864 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01924209 Eh
Rotational entropy 0.01517605 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05471976 Eh
Final Gibbs free energy -737.2366684 Eh

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