GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_1 pd-ch-ieip-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492469
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 1.949724
Pd1 O5 2.089240
Pd1 O2 2.043001
O2 C8 1.274795
O3 C8 1.242253
O4 C6 1.294589
O4 H19 0.990324
O5 C6 1.222978
C6 H7 1.103756
C8 H9 1.110428
C10 C11 1.401860
C10 C13 1.396647
C10 H18 1.092959
C11 C12 1.402935
C12 H16 1.093693
C12 C15 1.395430
C13 C14 1.393914
C13 H20 1.093069
C14 H21 1.092482
C14 C15 1.394522
C15 H17 1.093127

Total SCF energy

Value Units
Total Energy -737.33585042 Eh
Nuclear Repulsion 924.47688372 Eh
Electronic Energy -1661.81273413 Eh
One Electron Energy -2895.17883127 Eh
Two Electron Energy 1233.36609713 Eh
Potential Energy -1389.61322543 Eh
Kinetic Energy 652.27737501 Eh
Virial Ratio 2.13040231

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.85731 4.67421 -1.18310
y -12.40775 12.08920 -0.31856
z -68.26008 67.21780 -1.04228
μ [Debye] 4.08870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33585042 Eh
Dispersion correction -0.02326941 Eh
Final Single Point Energy -737.36407111 Eh
Nuclear Repulsion 924.47688372 Eh
Zero point vibrational energy 0.15170786 Eh
Total enthalpy -737.19820391 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.01858209 Eh
Rotational entropy 0.01514417 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05402788 Eh
Final Gibbs free energy -737.25223179 Eh

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