GENERAL INFO

Title: SP_sm5-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337738
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C10H11F3NO2
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 C10 1.471278
C1 C6 1.508777
C1 N2 1.284399
N2 O3 1.524973
O3 H4 0.974143
O3 H5 0.992576
C6 H8 1.091959
C6 H7 1.093510
C6 C9 1.528196
C9 F20 1.333157
C9 F27 1.343656
C9 F26 1.341403
C10 C11 1.410239
C10 C12 1.405516
C11 C13 1.376023
C11 H14 1.085431
C12 C15 1.388606
C12 H16 1.086988
C13 C17 1.409615
C13 H18 1.083920
C15 H19 1.082657
C15 C17 1.403253
C17 O21 1.329671
O21 C22 1.426817
C22 H24 1.087710
C22 H25 1.094147
C22 H23 1.094485

Total SCF energy

Value Units
Total Energy -892.19011955346082 Eh
Nuclear Repulsion 1159.39350580240944 Eh
Electronic Energy -2051.58363099417420 Eh
One Electron Energy -3508.88307007937146 Eh
Two Electron Energy 1457.29943908519726 Eh
Potential Energy -1780.67534884871475 Eh
Kinetic Energy 888.48522929525382 Eh
Virial Ratio 2.00416989516094
Dispersion correction -0.011271320 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -892.19011955 Eh
Final Single Point Energy -892.20139087
Nuclear Repulsion 1159.3935058 Eh
Dispersion correction -0.011271320 Eh

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