GENERAL INFO

Title: /case_studies/pd_c_h_multistep/DHS_TS_H/dhs_run_3 pd-ch-dhs-irc-3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492555
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 O5 1.981890
Pd1 O3 2.154177
Pd1 O2 2.034702
O2 C8 1.267524
O3 C8 1.252404
O4 C6 1.231083
O5 C6 1.283783
C6 H7 1.110484
C8 H9 1.107069
C10 C13 1.393179
C10 H18 1.091962
C10 C11 1.394713
C11 H19 1.091287
C11 C12 1.404441
C12 H16 1.092181
C12 C15 1.404611
C13 H20 1.092442
C13 C14 1.396696
C14 C15 1.391732
C14 H21 1.092399
C15 H17 1.092427

Total SCF energy

Value Units
Total Energy -737.31944962 Eh
Nuclear Repulsion 954.53556240 Eh
Electronic Energy -1691.85501202 Eh
One Electron Energy -2955.35896328 Eh
Two Electron Energy 1263.50395126 Eh
Potential Energy -1389.60987455 Eh
Kinetic Energy 652.29042493 Eh
Virial Ratio 2.13035455

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.98129 -11.39419 0.58709
y -3.41460 3.35215 -0.06245
z -57.82081 57.10610 -0.71472
μ [Debye] 2.35634

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -737.31944962 Eh
Dispersion correction -0.0243351 Eh
Final Single Point Energy -737.34378472 Eh
Nuclear Repulsion 954.5355624 Eh

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