GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H_ccnv/nebtsh_ccnv_run_1 pd-ch-nebtsh-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501364
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
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 1.948683
Pd1 O5 2.089233
Pd1 O2 2.043730
O2 C8 1.274664
O3 C8 1.242386
O4 C6 1.294600
O4 H19 0.990359
O5 C6 1.222880
C6 H7 1.103891
C8 H9 1.110427
C10 C11 1.402072
C10 C13 1.396886
C10 H18 1.093008
C11 C12 1.402993
C12 H16 1.093677
C12 C15 1.395389
C13 C14 1.393807
C13 H20 1.093058
C14 H21 1.092475
C14 C15 1.394623
C15 H17 1.093123

Total SCF energy

Value Units
Total Energy -737.33933070 Eh
Nuclear Repulsion 923.91652484 Eh
Electronic Energy -1661.25585555 Eh
One Electron Energy -2894.02836722 Eh
Two Electron Energy 1232.77251168 Eh
Potential Energy -1389.60639851 Eh
Kinetic Energy 652.26706781 Eh
Virial Ratio 2.13042551

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.88290 8.63913 -1.24377
y -13.07369 12.76279 -0.31091
z -67.96629 66.96855 -0.99773
μ [Debye] 4.12924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.3393307 Eh
Dispersion correction -0.02327666 Eh
Final Single Point Energy -737.36404793 Eh
Nuclear Repulsion 923.91652484 Eh
Zero point vibrational energy 0.15169015 Eh
Total enthalpy -737.19818792 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01863562 Eh
Rotational entropy 0.01514374 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05408098 Eh
Final Gibbs free energy -737.2522689 Eh

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