GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_3 pd-ch-idpptsh-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492496
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 1.949029
Pd1 O5 2.089202
Pd1 O2 2.043221
O2 C8 1.274729
O3 C8 1.242283
O4 C6 1.294686
O4 H19 0.990338
O5 C6 1.222903
C6 H7 1.103846
C8 H9 1.110432
C10 C11 1.401982
C10 C13 1.396727
C10 H18 1.092982
C11 C12 1.402918
C12 H16 1.093678
C12 C15 1.395418
C13 C14 1.393894
C13 H20 1.093061
C14 H21 1.092475
C14 C15 1.394542
C15 H17 1.093121

Total SCF energy

Value Units
Total Energy -737.33936896 Eh
Nuclear Repulsion 923.86545956 Eh
Electronic Energy -1661.20482852 Eh
One Electron Energy -2893.92613008 Eh
Two Electron Energy 1232.72130156 Eh
Potential Energy -1389.60663048 Eh
Kinetic Energy 652.26726152 Eh
Virial Ratio 2.13042523

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.51322 7.28804 -1.22518
y -12.34580 12.04699 -0.29881
z -68.15328 67.14011 -1.01316
μ [Debye] 4.11178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33936896 Eh
Dispersion correction -0.0232761 Eh
Final Single Point Energy -737.36406008 Eh
Nuclear Repulsion 923.86545956 Eh
Zero point vibrational energy 0.15170444 Eh
Total enthalpy -737.19819261 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01860477 Eh
Rotational entropy 0.01514382 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05405019 Eh
Final Gibbs free energy -737.2522428 Eh

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