GENERAL INFO

Title: SP_sm5-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337725
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H11F3NO2
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 1.284494
C1 C6 1.511027
C1 C13 1.474572
N2 O3 1.511347
O3 H4 1.053526
O3 H5 0.972097
C6 H8 1.091465
C6 C12 1.526606
C6 H7 1.093142
O9 H11 0.963747
O9 H10 0.964428
C12 F24 1.334615
C12 F25 1.348886
C12 F26 1.338816
C13 C14 1.399345
C13 C15 1.399709
C14 C16 1.389971
C14 H17 1.085602
C15 C18 1.389224
C15 H19 1.085571
C16 H21 1.084272
C16 C20 1.393294
C18 H22 1.084538
C18 C20 1.393783
C20 H23 1.084652

Total SCF energy

Value Units
Total Energy -854.12334273480610 Eh
Nuclear Repulsion 1071.18983168941304 Eh
Electronic Energy -1925.31313894909999 Eh
One Electron Energy -3284.06116902360145 Eh
Two Electron Energy 1358.74803007450146 Eh
Potential Energy -1704.73234093450219 Eh
Kinetic Energy 850.60899819969598 Eh
Virial Ratio 2.00413156284797
Dispersion correction -0.011251548 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -854.12334273 Eh
Final Single Point Energy -854.13459428
Nuclear Repulsion 1071.18983169 Eh
Dispersion correction -0.011251548 Eh

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