GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_1 pd-ch-ieip-run-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492466
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization TS
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 2.085790
Pd1 O5 2.012903
Pd1 O3 2.142810
Pd1 O2 2.058062
O2 C8 1.266531
O3 C8 1.253741
O4 C6 1.242321
O5 C6 1.261711
C6 H7 1.109218
C8 H9 1.108025
C10 C13 1.388982
C10 C11 1.409803
C10 H18 1.092712
C11 H19 1.291904
C11 C12 1.409919
C12 H16 1.093666
C12 C15 1.390870
C13 C14 1.397234
C13 H20 1.092357
C14 H21 1.093015
C14 C15 1.395562
C15 H17 1.092388

Total SCF energy

Value Units
Total Energy -737.29266320 Eh
Nuclear Repulsion 937.09883329 Eh
Electronic Energy -1674.39149649 Eh
One Electron Energy -2920.54877105 Eh
Two Electron Energy 1246.15727456 Eh
Potential Energy -1389.43676572 Eh
Kinetic Energy 652.14410252 Eh
Virial Ratio 2.13056709

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.85567 -1.52516 0.33050
y -14.75230 14.47236 -0.27994
z -64.30207 63.41699 -0.88508
μ [Debye] 2.50462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.2926632 Eh
Dispersion correction -0.02265233 Eh
Final Single Point Energy -737.34036602 Eh
Nuclear Repulsion 937.09883329 Eh
Zero point vibrational energy 0.14554095 Eh
Total enthalpy -737.15704199 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01728697 Eh
Rotational entropy 0.01507803 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05266661 Eh
Final Gibbs free energy -737.2097086 Eh

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