GENERAL INFO

Title: SP_ts6-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337601
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 C3 1.722847
C1 C12 1.486823
C1 N2 1.205593
C3 H4 1.093209
C3 O19 1.332821
C3 H5 1.091621
O6 H8 0.963497
O6 H7 0.982381
O9 H10 0.962731
O9 H11 0.963710
C12 H14 1.095963
C12 H13 1.091588
C12 C15 1.537044
C15 H16 1.093418
C15 H17 1.091993
C15 F18 1.379988
O19 C20 1.436860
C20 H22 1.087363
C20 H23 1.093087
C20 H21 1.094898

Total SCF energy

Value Units
Total Energy -578.35163343187901 Eh
Nuclear Repulsion 574.02823497548729 Eh
Electronic Energy -1152.37981626975898 Eh
One Electron Energy -1917.82950640587183 Eh
Two Electron Energy 765.44969013611296 Eh
Potential Energy -1154.23395583579622 Eh
Kinetic Energy 575.88232240391733 Eh
Virial Ratio 2.00428787433109
Dispersion correction -0.008382905 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -578.35163343 Eh
Final Single Point Energy -578.36001634
Nuclear Repulsion 574.02823498 Eh
Dispersion correction -0.008382905 Eh

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