GENERAL INFO

Title: LEFLUNOMIDE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285926
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H10F3N2O2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
F1 C17 1.335787
F2 C17 1.338438
F3 C17 1.333635
O4 N7 1.383574
O4 C16 1.314247
O5 C15 1.304433
O5 H29 0.962129
N6 C8 1.441738
N6 C15 1.306797
N6 H22 1.008810
N7 C18 1.289640
C8 C11 1.385258
C8 C12 1.383375
C9 C17 1.513959
C9 C13 1.388254
C9 C14 1.385436
C10 C15 1.435137
C10 C18 1.430003
C10 C16 1.377508
C11 C13 1.382315
C11 H20 1.081805
C12 C14 1.385241
C12 H21 1.082460
C13 H23 1.081461
C14 H24 1.080949
C16 C19 1.482668
C18 H25 1.080319
C19 H28 1.092666
C19 H27 1.089618
C19 H26 1.088042

Total SCF energy

Value Units
Total Energy -1022.62569168 Eh
Nuclear Repulsion 1373.23374433 Eh
Electronic Energy -2395.85943601 Eh
One Electron Energy -4108.01612210 Eh
Two Electron Energy 1712.15668610 Eh
Potential Energy -2040.71599631 Eh
Kinetic Energy 1018.09030463 Eh
Virial Ratio 2.00445480
Dispersion correction -0.011482359 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -28.44932 24.42760 -4.02171
y 2.24033 -1.74324 0.49709
z 1.94122 -1.64256 0.29866
μ [Debye] 10.32811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1022.62569168 Eh
Final Single Point Energy -1022.64079623
Nuclear Repulsion 1373.23374433 Eh
Zero point vibrational energy 0.21375478 Eh
Dispersion correction -0.011482359 Eh
Total enthalpy -1022.40952139 Eh
Final Gibbs free energy -1022.47142618 Eh

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