GENERAL INFO

Title: SP_sm6-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337710
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO2
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 1.268805
C1 C6 1.530328
C1 C9 1.492428
N2 O3 1.637685
O3 H5 0.974835
O3 H4 0.975076
C6 H7 1.104279
C6 H8 1.098804
C6 O16 1.388047
C9 H10 1.097104
C9 C12 1.535124
C9 H11 1.089540
C12 H13 1.092485
C12 F15 1.377392
C12 H14 1.094551
O16 C17 1.427303
C17 H20 1.096188
C17 H19 1.088460
C17 H18 1.095966

Total SCF energy

Value Units
Total Energy -501.88421570361351 Eh
Nuclear Repulsion 482.10172664611667 Eh
Electronic Energy -983.98593938493775 Eh
One Electron Energy -1629.97718000639634 Eh
Two Electron Energy 645.99124062145859 Eh
Potential Energy -1001.59183707324178 Eh
Kinetic Energy 499.70762136962821 Eh
Virial Ratio 2.00435573571606
Dispersion correction -0.006311362 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -501.8842157 Eh
Final Single Point Energy -501.89052707
Nuclear Repulsion 482.10172665 Eh
Dispersion correction -0.006311362 Eh

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