GENERAL INFO

Title: SP_prod5-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337838
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H4F6N
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 1.453047
C1 N2 1.144070
N2 C3 1.429444
C3 C13 1.539910
C3 H5 1.092386
C3 H4 1.092363
C6 H7 1.095455
C6 H8 1.095376
C6 C9 1.545750
C9 F12 1.335146
C9 F11 1.335583
C9 F10 1.322315
C13 F15 1.335297
C13 F16 1.335561
C13 F14 1.324174

Total SCF energy

Value Units
Total Energy -846.60674351260093 Eh
Nuclear Repulsion 748.78522805430089 Eh
Electronic Energy -1595.39200060888129 Eh
One Electron Energy -2641.30185921640350 Eh
Two Electron Energy 1045.90985860752221 Eh
Potential Energy -1690.15485765556741 Eh
Kinetic Energy 843.54811414296648 Eh
Virial Ratio 2.00362590979501
Dispersion correction -0.004632460 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -846.60674351 Eh
Final Single Point Energy -846.61137597
Nuclear Repulsion 748.78522805 Eh
Dispersion correction -0.004632460 Eh

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