GENERAL INFO

Title: /case_studies/pd_c_h_multistep/I_EIP_TS_H/ieip_run_1 pd-ch-ieip-irc-1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492467
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
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 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 -737.31771370 Eh
Nuclear Repulsion 930.92766580 Eh
Electronic Energy -1668.24537950 Eh
One Electron Energy -2908.05307533 Eh
Two Electron Energy 1239.80769584 Eh
Potential Energy -1389.57149750 Eh
Kinetic Energy 652.25378380 Eh
Virial Ratio 2.13041539

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.85567 -1.52517 0.33050
y -14.75230 14.47236 -0.27994
z -64.30207 63.41700 -0.88507
μ [Debye] 2.50460

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.3177137 Eh
Dispersion correction -0.02265233 Eh
Final Single Point Energy -737.34036603 Eh
Nuclear Repulsion 930.9276658 Eh

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