GENERAL INFO

Title: SP_prod6-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337830
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H10NO
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 N2 1.146090
C1 C6 1.457078
N2 C3 1.447151
C3 H4 1.099438
C3 H5 1.099366
C3 O14 1.374752
C6 H8 1.095919
C6 C9 1.519143
C6 H7 1.097894
C9 H11 1.086097
C9 C10 1.328922
C10 H13 1.086724
C10 H12 1.084438
O14 C15 1.431448
C15 H18 1.095620
C15 H17 1.087772
C15 H16 1.095678

Total SCF energy

Value Units
Total Energy -364.33737670818169 Eh
Nuclear Repulsion 335.41592120011001 Eh
Electronic Energy -699.75327526409683 Eh
One Electron Energy -1145.55955222480634 Eh
Two Electron Energy 445.80627696070945 Eh
Potential Energy -726.88251004286258 Eh
Kinetic Energy 362.54513333468088 Eh
Virial Ratio 2.00494350415634
Dispersion correction -0.003674731 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -364.33737671 Eh
Final Single Point Energy -364.34105144
Nuclear Repulsion 335.4159212 Eh
Dispersion correction -0.003674731 Eh

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