GENERAL INFO

Title: SP_prod2-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337858
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H10NO
Calculation type: Single point
Method: DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C6 1.477052
C1 N2 1.144146
N2 C3 1.444838
C3 H5 1.092634
C3 H4 1.093011
C3 C14 1.524559
C6 H8 1.102686
C6 H7 1.102660
C6 O9 1.385707
O9 C10 1.431760
C10 H12 1.087956
C10 H13 1.095552
C10 H11 1.095674
C14 H16 1.091700
C14 H15 1.091423
C14 H17 1.091524

Total SCF energy

Value Units
Total Energy -326.25577780017744 Eh
Nuclear Repulsion 285.71813226832967 Eh
Electronic Energy -611.97390888140080 Eh
One Electron Energy -996.26528015315807 Eh
Two Electron Energy 384.29137127175721 Eh
Potential Energy -650.89750432058327 Eh
Kinetic Energy 324.64172652040577 Eh
Virial Ratio 2.00497179243430
Dispersion correction -0.003207020 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -326.2557778 Eh
Final Single Point Energy -326.25898482
Nuclear Repulsion 285.71813227 Eh
Dispersion correction -0.003207020 Eh

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