GENERAL INFO

Title: SP_prod4-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337850
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H9FN
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 1.147258
C1 C6 1.458825
N2 C3 1.434446
C3 H5 1.092671
C3 H4 1.092677
C3 C14 1.536452
C6 H8 1.096149
C6 C9 1.519662
C6 H7 1.097311
C9 C10 1.328957
C9 H11 1.086089
C10 H12 1.084443
C10 H13 1.086705
C14 H16 1.093450
C14 F17 1.371480
C14 H15 1.093487

Total SCF energy

Value Units
Total Energy -388.37402497816629 Eh
Nuclear Repulsion 329.18191030776126 Eh
Electronic Energy -717.55593452093899 Eh
One Electron Energy -1168.30880337716098 Eh
Two Electron Energy 450.75286885622199 Eh
Potential Energy -774.93174219466118 Eh
Kinetic Energy 386.55771721649495 Eh
Virial Ratio 2.00469867158454
Dispersion correction -0.003717985 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -388.37402498 Eh
Final Single Point Energy -388.37774296
Nuclear Repulsion 329.18191031 Eh
Dispersion correction -0.003717985 Eh

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