GENERAL INFO

Title: SP_prod5-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337840
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H7F3N
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 1.456198
C1 N2 1.147046
N2 C3 1.427349
C3 H5 1.092145
C3 H4 1.092023
C3 C14 1.537451
C6 H8 1.096369
C6 C9 1.520391
C6 H7 1.097885
C9 C10 1.328857
C9 H11 1.085987
C10 H12 1.084522
C10 H13 1.086693
C14 F16 1.336153
C14 F15 1.326334
C14 F17 1.335892

Total SCF energy

Value Units
Total Energy -586.90857097774085 Eh
Nuclear Repulsion 518.34619408522929 Eh
Electronic Energy -1105.25477794804601 Eh
One Electron Energy -1820.11734704625610 Eh
Two Electron Energy 714.86256909820997 Eh
Potential Energy -1171.42977972123481 Eh
Kinetic Energy 584.52120874349396 Eh
Virial Ratio 2.00408430386877
Dispersion correction -0.004256275 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -586.90857098 Eh
Final Single Point Energy -586.91282725
Nuclear Repulsion 518.34619409 Eh
Dispersion correction -0.004256275 Eh

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