GENERAL INFO

Title: /case_studies/pd_c_h_multistep/IDPP_TS_H/idpptsh_run_3 pd-ch-idpptsh-irc-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492495
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 1.944156
Pd1 O5 2.104804
Pd1 O2 2.048418
O2 C8 1.273982
O3 C8 1.242451
O4 C6 1.320591
O4 H19 0.970728
O5 C6 1.211475
C6 H7 1.108284
C8 H9 1.110683
C10 C11 1.399692
C10 C13 1.395514
C10 H18 1.092739
C11 C12 1.401574
C12 H16 1.093875
C12 C15 1.399036
C13 C14 1.395737
C13 H20 1.093357
C14 H21 1.092515
C14 C15 1.393747
C15 H17 1.093620

Total SCF energy

Value Units
Total Energy -737.31384927 Eh
Nuclear Repulsion 924.29887871 Eh
Electronic Energy -1661.61272798 Eh
One Electron Energy -2895.14568843 Eh
Two Electron Energy 1233.53296045 Eh
Potential Energy -1389.57518099 Eh
Kinetic Energy 652.26133172 Eh
Virial Ratio 2.13039638

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.47461 8.78536 -1.68925
y -13.13383 12.52242 -0.61141
z -69.12403 67.79319 -1.33083
μ [Debye] 5.68278

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31384927 Eh
Dispersion correction -0.02331442 Eh
Final Single Point Energy -737.33716369 Eh
Nuclear Repulsion 924.29887871 Eh

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