GENERAL INFO

Title: SP_sm5-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337731
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C5H10F4NO2
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 C12 1.499772
C1 C6 1.509958
C1 N2 1.279827
N2 O3 1.503884
O3 H4 1.078560
O3 H5 0.972211
C6 H7 1.093504
C6 C19 1.527683
C6 H8 1.091603
O9 H10 0.964899
O9 H11 0.964310
C12 H13 1.091428
C12 C15 1.538127
C12 H14 1.091119
C15 H17 1.093966
C15 H16 1.094269
C15 F18 1.376345
C19 F20 1.330040
C19 F21 1.347205
C19 F22 1.344872

Total SCF energy

Value Units
Total Energy -800.94537105590484 Eh
Nuclear Repulsion 815.76951636207434 Eh
Electronic Energy -1616.71492575656862 Eh
One Electron Energy -2710.17054022676621 Eh
Two Electron Energy 1093.45561447019759 Eh
Potential Energy -1598.80847559168387 Eh
Kinetic Energy 797.86310453577903 Eh
Virial Ratio 2.00386315209038
Dispersion correction -0.008775311 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -800.94537106 Eh
Final Single Point Energy -800.95414637
Nuclear Repulsion 815.76951636 Eh
Dispersion correction -0.008775311 Eh

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