GENERAL INFO

Title: /case_studies/pd_c_h_multistep/NEB_TS_H_ccnv/nebtsh_ccnv_run_1 pd-ch-nebtsh_ccnv-irc-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501362
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Buttar, David: Duarte, Fernanda
Formula: C8H8O4Pd
Calculation type: Single point
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 1.943901
Pd1 O5 2.104980
Pd1 O2 2.048593
O2 C8 1.273977
O3 C8 1.242457
O4 C6 1.320606
O4 H19 0.970740
O5 C6 1.211488
C6 H7 1.108286
C8 H9 1.110681
C10 C11 1.399728
C10 C13 1.395541
C10 H18 1.092751
C11 C12 1.401559
C12 H16 1.093865
C12 C15 1.399027
C13 C14 1.395737
C13 H20 1.093362
C14 H21 1.092518
C14 C15 1.393745
C15 H17 1.093618

Total SCF energy

Value Units
Total Energy -737.31383570 Eh
Nuclear Repulsion 924.35010060 Eh
Electronic Energy -1661.66393630 Eh
One Electron Energy -2895.24694997 Eh
Two Electron Energy 1233.58301367 Eh
Potential Energy -1389.57507119 Eh
Kinetic Energy 652.26123548 Eh
Virial Ratio 2.13039653

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.82205 10.10894 -1.71311
y -13.66463 13.04045 -0.62418
z -68.84388 67.54798 -1.29589
μ [Debye] 5.68573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.3138357 Eh
Dispersion correction -0.02332007 Eh
Final Single Point Energy -737.33715577 Eh
Nuclear Repulsion 924.3501006 Eh

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