GENERAL INFO

Title: SP_prod4-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337846
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H9FN
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 1.152430
C1 C9 1.412253
N2 C3 1.431067
C3 H5 1.092761
C3 H4 1.092823
C3 C6 1.535151
C6 F20 1.373118
C6 H8 1.093367
C6 H7 1.093422
C9 C11 1.407939
C9 C10 1.407782
C10 H13 1.084524
C10 C12 1.385522
C11 H15 1.084515
C11 C14 1.385561
C12 H17 1.083807
C12 C16 1.396556
C14 H18 1.083851
C14 C16 1.396464
C16 H19 1.084874

Total SCF energy

Value Units
Total Energy -502.72890194121305 Eh
Nuclear Repulsion 523.21917908947364 Eh
Electronic Energy -1025.94809542124449 Eh
One Electron Energy -1705.96965364730067 Eh
Two Electron Energy 680.02155822605630 Eh
Potential Energy -1003.10330545094553 Eh
Kinetic Energy 500.37440350973242 Eh
Virial Ratio 2.00470547337147
Dispersion correction -0.005139813 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -502.72890194 Eh
Final Single Point Energy -502.73404175
Nuclear Repulsion 523.21917909 Eh
Dispersion correction -0.005139813 Eh

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