GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_2 pd-ch-dhs-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492485
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 1.949877
Pd1 O5 2.089100
Pd1 O2 2.042970
O2 C8 1.274815
O3 C8 1.242232
O4 C6 1.294595
O4 H19 0.990304
O5 C6 1.223014
C6 H7 1.103736
C8 H9 1.110421
C10 C11 1.401843
C10 C13 1.396604
C10 H18 1.092949
C11 C12 1.402914
C12 H16 1.093689
C12 C15 1.395443
C13 C14 1.393935
C13 H20 1.093070
C14 H21 1.092486
C14 C15 1.394501
C15 H17 1.093128

Total SCF energy

Value Units
Total Energy -737.33597843 Eh
Nuclear Repulsion 924.53879170 Eh
Electronic Energy -1661.87477013 Eh
One Electron Energy -2895.29836162 Eh
Two Electron Energy 1233.42359149 Eh
Potential Energy -1389.61350567 Eh
Kinetic Energy 652.27752724 Eh
Virial Ratio 2.13040224

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.40572 4.22743 -1.17829
y -12.60997 12.30095 -0.30902
z -68.20718 67.16057 -1.04661
μ [Debye] 4.08216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33597843 Eh
Dispersion correction -0.02326881 Eh
Final Single Point Energy -737.36407188 Eh
Nuclear Repulsion 924.5387917 Eh
Zero point vibrational energy 0.15171077 Eh
Total enthalpy -737.19820359 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01857173 Eh
Rotational entropy 0.01514411 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05401746 Eh
Final Gibbs free energy -737.25222105 Eh

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