GENERAL INFO

Title: SP_prod5-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337839
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H6F4N
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 1.146667
C1 C6 1.447353
N2 C3 1.428694
C3 H5 1.092323
C3 H4 1.092291
C3 C13 1.538817
C6 H7 1.096544
C6 C9 1.549801
C6 H8 1.096985
C9 H10 1.092856
C9 H11 1.092770
C9 F12 1.367757
C13 F15 1.335928
C13 F14 1.325079
C13 F16 1.335366

Total SCF energy

Value Units
Total Energy -648.07370334075381 Eh
Nuclear Repulsion 537.18060152461783 Eh
Electronic Energy -1185.25431386449600 Eh
One Electron Energy -1944.93639807337081 Eh
Two Electron Energy 759.68208420887481 Eh
Potential Energy -1293.65919027885502 Eh
Kinetic Energy 645.58548693810133 Eh
Virial Ratio 2.00385420126845
Dispersion correction -0.004136585 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -648.07370334 Eh
Final Single Point Energy -648.07783993
Nuclear Repulsion 537.18060152 Eh
Dispersion correction -0.004136585 Eh

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