GENERAL INFO

Title: SP_prod4-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337849
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H8F2N
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 1.146934
C1 C6 1.450029
N2 C3 1.435615
C3 H5 1.092796
C3 H4 1.092735
C3 C13 1.538008
C6 H7 1.096420
C6 H8 1.096209
C6 C9 1.548467
C9 H11 1.092815
C9 F12 1.368543
C9 H10 1.092859
C13 F16 1.370521
C13 H15 1.093440
C13 H14 1.093470

Total SCF energy

Value Units
Total Energy -449.53956236821693 Eh
Nuclear Repulsion 344.20819317295900 Eh
Electronic Energy -793.74775068429676 Eh
One Electron Energy -1285.63003907726647 Eh
Two Electron Energy 491.88228839296966 Eh
Potential Energy -897.16149942002971 Eh
Kinetic Energy 447.62193705181272 Eh
Virial Ratio 2.00428402890402
Dispersion correction -0.003585354 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -449.53956237 Eh
Final Single Point Energy -449.54314772
Nuclear Repulsion 344.20819317 Eh
Dispersion correction -0.003585354 Eh

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