GENERAL INFO

Title: SP_ts0-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337690
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H8NO
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 1.486522
C1 H14 1.189398
C1 N2 1.205197
O3 H5 0.965752
O3 H4 0.965795
C6 H7 1.094000
C6 C9 1.513663
C6 H8 1.096966
C9 H11 1.086389
C9 C10 1.329844
C10 H12 1.084466
C10 H13 1.086875

Total SCF energy

Value Units
Total Energy -286.84290632250844 Eh
Nuclear Repulsion 214.32129465197227 Eh
Electronic Energy -501.16421820932101 Eh
One Electron Energy -803.20145667088536 Eh
Two Electron Energy 302.03723846156436 Eh
Potential Energy -572.33717626790383 Eh
Kinetic Energy 285.49426994539539 Eh
Virial Ratio 2.00472386495663
Dispersion correction -0.003191513 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -286.84290632 Eh
Final Single Point Energy -286.84609784
Nuclear Repulsion 214.32129465 Eh
Dispersion correction -0.003191513 Eh

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