GENERAL INFO

Title: SP_sm4-9bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337743
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C8H12FN2O2
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 1.281915
C1 C6 1.503712
C1 C15 1.483000
N2 O3 1.521043
O3 H4 1.052729
O3 H5 0.972186
C6 C12 1.531467
C6 H8 1.092164
C6 H7 1.096801
O9 H11 0.964222
O9 H10 0.964359
C12 H14 1.094731
C12 F25 1.378890
C12 H13 1.093728
C15 C16 1.393760
C15 C17 1.395392
C16 H19 1.084892
C16 C18 1.394260
C17 C20 1.392796
C17 H21 1.085607
C18 N24 1.333298
C18 H22 1.086008
C20 N24 1.333515
C20 H23 1.086371

Total SCF energy

Value Units
Total Energy -671.61218036986600 Eh
Nuclear Repulsion 803.40992121424517 Eh
Electronic Energy -1475.02207005626110 Eh
One Electron Energy -2496.13502034396743 Eh
Two Electron Energy 1021.11295028770633 Eh
Potential Energy -1340.26757674380906 Eh
Kinetic Energy 668.65539637394295 Eh
Virial Ratio 2.00442198479509
Dispersion correction -0.010024122 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -671.61218037 Eh
Final Single Point Energy -671.62220449
Nuclear Repulsion 803.40992121 Eh
Dispersion correction -0.010024122 Eh

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