GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_1 pd-ch-idpptsh-minim-INTB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492488
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 1.949049
Pd1 O5 2.089285
Pd1 O2 2.043838
O2 C8 1.274703
O3 C8 1.242354
O4 C6 1.294621
O4 H19 0.990323
O5 C6 1.222925
C6 H7 1.103837
C8 H9 1.110421
C10 C11 1.401967
C10 C13 1.396794
C10 H18 1.092992
C11 C12 1.402946
C12 H16 1.093684
C12 C15 1.395403
C13 C14 1.393844
C13 H20 1.093061
C14 H21 1.092476
C14 C15 1.394585
C15 H17 1.093122

Total SCF energy

Value Units
Total Energy -737.33576916 Eh
Nuclear Repulsion 924.50400586 Eh
Electronic Energy -1661.83977502 Eh
One Electron Energy -2895.23550692 Eh
Two Electron Energy 1233.39573190 Eh
Potential Energy -1389.61366538 Eh
Kinetic Energy 652.27789622 Eh
Virial Ratio 2.13040128

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.42490 7.20232 -1.22258
y -12.51308 12.20549 -0.30758
z -68.13420 67.11975 -1.01445
μ [Debye] 4.11303

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.33576916 Eh
Dispersion correction -0.02327207 Eh
Final Single Point Energy -737.36405936 Eh
Nuclear Repulsion 924.50400586 Eh
Zero point vibrational energy 0.151691 Eh
Total enthalpy -737.19819978 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.0186198 Eh
Rotational entropy 0.01514384 Eh
Translational entropy 0.02030161 Eh
Final entropy 0.05406525 Eh
Final Gibbs free energy -737.25226503 Eh

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