GENERAL INFO

Title: SP_sm5-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337732
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C6H9F3NO
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 1.507996
C1 N2 1.278826
C1 C9 1.510100
N2 O3 1.508065
O3 H5 1.020661
O3 H4 0.973384
C6 H8 1.091748
C6 C17 1.528737
C6 H7 1.093598
C9 H11 1.096988
C9 H10 1.092037
C9 C12 1.516731
C12 H14 1.089032
C12 C13 1.339508
C13 H15 1.085249
C13 H16 1.088807
C17 F18 1.329872
C17 F20 1.340023
C17 F19 1.347811

Total SCF energy

Value Units
Total Energy -663.30155102927017 Eh
Nuclear Repulsion 673.69252937807812 Eh
Electronic Energy -1336.99408617844665 Eh
One Electron Energy -2234.15891688833335 Eh
Two Electron Energy 897.16483070988670 Eh
Potential Energy -1323.92468825616015 Eh
Kinetic Energy 660.62313722688998 Eh
Virial Ratio 2.00405437480380
Dispersion correction -0.007423246 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -663.30155103 Eh
Final Single Point Energy -663.30897428
Nuclear Repulsion 673.69252938 Eh
Dispersion correction -0.007423246 Eh

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