GENERAL INFO

Title: /case_studies/pd_c_h_multistep/QCI_HEV/qci_run_2 pd-ch-qci-irc-2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492501
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik: Duarte, Fernanda: Buttar, David
Formula: C8H8O4Pd
Calculation type: Geometry optimization
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 O5 1.983776
Pd1 O3 2.165733
Pd1 O2 2.030613
O2 C8 1.268517
O3 C8 1.251370
O4 C6 1.230805
O5 C6 1.283707
C6 H7 1.110494
C8 H9 1.107233
C10 C13 1.391781
C10 C11 1.396481
C10 H18 1.091947
C11 H19 1.091121
C11 C12 1.405207
C12 H16 1.092599
C12 C15 1.404581
C13 H20 1.092433
C13 C14 1.397711
C14 C15 1.390741
C14 H21 1.092486
C15 H17 1.092367

Total SCF energy

Value Units
Total Energy -737.31944028 Eh
Nuclear Repulsion 953.65439790 Eh
Electronic Energy -1690.97383818 Eh
One Electron Energy -2953.58676005 Eh
Two Electron Energy 1262.61292187 Eh
Potential Energy -1389.60957011 Eh
Kinetic Energy 652.29012983 Eh
Virial Ratio 2.13035505

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.67748 -8.13164 0.54584
y -11.54523 11.33143 -0.21380
z -57.41689 56.66024 -0.75665
μ [Debye] 2.43293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31944028 Eh
Dispersion correction -0.0243121 Eh
Final Single Point Energy -737.34375238 Eh
Nuclear Repulsion 953.6543979 Eh

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