GENERAL INFO

Title: MEFENAMIC_ACID_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285893
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C15H16NO2
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
O1 C18 1.316996
O1 H33 0.965632
O2 C18 1.217931
N3 C7 1.479829
N3 C5 1.474897
N3 H34 1.044772
N3 H19 1.019462
C4 C10 1.503638
C4 C6 1.403063
C4 C5 1.389174
C5 C8 1.382834
C6 C13 1.502542
C6 C9 1.391127
C7 C12 1.397388
C7 C14 1.376815
C8 C11 1.381694
C8 H20 1.084377
C9 C11 1.384134
C9 H21 1.082610
C10 H24 1.092573
C10 H22 1.089003
C10 H23 1.087198
C11 H25 1.081217
C12 C18 1.487076
C12 C15 1.391510
C13 H28 1.091610
C13 H27 1.090790
C13 H26 1.087476
C14 C16 1.388069
C14 H29 1.081997
C15 C17 1.384518
C15 H30 1.080562
C16 C17 1.384807
C16 H31 1.081699
C17 H32 1.081327

Total SCF energy

Value Units
Total Energy -786.29991863 Eh
Nuclear Repulsion 1286.47049373 Eh
Electronic Energy -2072.77041236 Eh
One Electron Energy -3602.41245854 Eh
Two Electron Energy 1529.64204618 Eh
Potential Energy -1568.54600753 Eh
Kinetic Energy 782.24608890 Eh
Virial Ratio 2.00518229
Dispersion correction -0.016176605 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.70639 -11.30863 -0.60224
y 0.17424 0.28201 0.45625
z 6.44192 -6.69421 -0.25228
μ [Debye] 2.02469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -786.29991863 Eh
Final Single Point Energy -786.31838178
Nuclear Repulsion 1286.47049373 Eh
Zero point vibrational energy 0.28602738 Eh
Dispersion correction -0.016176605 Eh
Total enthalpy -786.01554009 Eh
Final Gibbs free energy -786.07401297 Eh

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