GENERAL INFO

Title: SP_sm6-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337711
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO3
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 1.515788
C1 N2 1.276936
C1 C12 1.496787
N2 O3 1.522463
O3 H4 1.059683
O3 H5 0.971626
C6 H8 1.098439
C6 O19 1.394045
C6 H7 1.104580
O9 H10 0.963820
O9 H11 0.963719
C12 C15 1.535900
C12 H14 1.090926
C12 H13 1.092157
C15 H16 1.093868
C15 H17 1.094182
C15 F18 1.378640
O19 C20 1.422511
C20 H23 1.097000
C20 H22 1.088835
C20 H21 1.096633

Total SCF energy

Value Units
Total Energy -578.36710680916531 Eh
Nuclear Repulsion 583.02042644880225 Eh
Electronic Energy -1161.38754793666294 Eh
One Electron Energy -1935.84245248625916 Eh
Two Electron Energy 774.45490454959622 Eh
Potential Energy -1154.24822853751630 Eh
Kinetic Energy 575.88112172835088 Eh
Virial Ratio 2.00431683725515
Dispersion correction -0.007736900 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.36710681 Eh
Final Single Point Energy -578.37484371
Nuclear Repulsion 583.02042645 Eh
Dispersion correction -0.007736900 Eh

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