GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_1 pd-ch-dhs-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492480
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 1.949441
Pd1 O5 2.089259
Pd1 O2 2.042576
O2 C8 1.274783
O3 C8 1.242176
O4 C6 1.294745
O4 H19 0.990339
O5 C6 1.222921
C6 H7 1.103790
C8 H9 1.110441
C10 C11 1.401905
C10 C13 1.396606
C10 H18 1.092950
C11 C12 1.402870
C12 H16 1.093687
C12 C15 1.395440
C13 C14 1.393950
C13 H20 1.093064
C14 H21 1.092478
C14 C15 1.394489
C15 H17 1.093125

Total SCF energy

Value Units
Total Energy -737.33937685 Eh
Nuclear Repulsion 923.79622831 Eh
Electronic Energy -1661.13560516 Eh
One Electron Energy -2893.78834837 Eh
Two Electron Energy 1232.65274321 Eh
Potential Energy -1389.60674001 Eh
Kinetic Energy 652.26736316 Eh
Virial Ratio 2.13042507

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.73574 5.53657 -1.19917
y -12.50080 12.19561 -0.30519
z -68.21367 67.18127 -1.03240
μ [Debye] 4.09615

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33937685 Eh
Dispersion correction -0.02327613 Eh
Final Single Point Energy -737.36406802 Eh
Nuclear Repulsion 923.79622831 Eh
Zero point vibrational energy 0.15172284 Eh
Total enthalpy -737.19819117 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01857263 Eh
Rotational entropy 0.01514406 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05401831 Eh
Final Gibbs free energy -737.25220947 Eh

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