GENERAL INFO

Title: SP_prod5-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337842
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C4H5F3N
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 C6 1.445028
C1 N2 1.145888
N2 C3 1.428952
C3 H5 1.092096
C3 H4 1.092091
C3 C10 1.538711
C6 H7 1.094124
C6 H9 1.094012
C6 H8 1.093948
C10 F13 1.335666
C10 F12 1.335732
C10 F11 1.325393

Total SCF energy

Value Units
Total Energy -509.51122926502273 Eh
Nuclear Repulsion 389.28644398329806 Eh
Electronic Energy -898.79765128621329 Eh
One Electron Energy -1461.31562433039448 Eh
Two Electron Energy 562.51797304418119 Eh
Potential Energy -1017.04520002062941 Eh
Kinetic Energy 507.53397075560667 Eh
Virial Ratio 2.00389581510470
Dispersion correction -0.002842109 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -509.51122927 Eh
Final Single Point Energy -509.51407137
Nuclear Repulsion 389.28644398 Eh
Dispersion correction -0.002842109 Eh

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