GENERAL INFO

Title: SP_prod2-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337861
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H10N
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 1.146690
C1 C6 1.459844
N2 C3 1.444569
C3 H5 1.092677
C3 H4 1.092628
C3 C14 1.524492
C6 H8 1.095851
C6 C9 1.518873
C6 H7 1.097149
C9 C10 1.328873
C9 H11 1.086230
C10 H12 1.084451
C10 H13 1.086776
C14 H17 1.091590
C14 H15 1.091656
C14 H16 1.091567

Total SCF energy

Value Units
Total Energy -289.13305081853866 Eh
Nuclear Repulsion 265.47442339176143 Eh
Electronic Energy -554.60747715404455 Eh
One Electron Energy -903.67732072252272 Eh
Two Electron Energy 349.06984356847818 Eh
Potential Energy -576.72794082155201 Eh
Kinetic Energy 287.59489000301335 Eh
Virial Ratio 2.00534835933806
Dispersion correction -0.003396939 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -289.13305082 Eh
Final Single Point Energy -289.13644776
Nuclear Repulsion 265.47442339 Eh
Dispersion correction -0.003396939 Eh

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