GENERAL INFO

Title: SP_prod1-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337868
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 C7 1.477487
C1 N2 1.143671
N2 C3 1.430617
C3 H4 1.090968
C3 H5 1.090514
C3 H6 1.090674
C7 H9 1.102844
C7 H8 1.102866
C7 O10 1.384929
O10 C11 1.432546
C11 H12 1.095599
C11 H13 1.087855
C11 H14 1.095573

Total SCF energy

Value Units
Total Energy -286.93146653347202 Eh
Nuclear Repulsion 222.52107781901933 Eh
Electronic Energy -509.45253959557022 Eh
One Electron Energy -819.03689539551954 Eh
Two Electron Energy 309.58435579994932 Eh
Potential Energy -572.48094448109896 Eh
Kinetic Energy 285.54947794762694 Eh
Virial Ratio 2.00483975175083
Dispersion correction -0.002246824 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -286.93146653 Eh
Final Single Point Energy -286.93371336
Nuclear Repulsion 222.52107782 Eh
Dispersion correction -0.002246824 Eh

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