GENERAL INFO

Title: MEFENAMIC_ACID_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285896
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 1.316420
O1 H33 0.965647
O2 C18 1.218226
N3 C7 1.475248
N3 C5 1.474842
N3 H19 1.048550
N3 H34 1.018105
C4 C10 1.506334
C4 C6 1.405818
C4 C5 1.388054
C5 C8 1.383671
C6 C13 1.502365
C6 C9 1.388371
C7 C12 1.396242
C7 C14 1.377620
C8 C11 1.379190
C8 H20 1.083022
C9 C11 1.386506
C9 H21 1.082605
C10 H23 1.091856
C10 H22 1.091744
C10 H24 1.088536
C11 H25 1.081276
C12 C18 1.487774
C12 C15 1.392167
C13 H27 1.091863
C13 H28 1.091040
C13 H26 1.087401
C14 C16 1.386972
C14 H29 1.082289
C15 C17 1.383973
C15 H30 1.080542
C16 C17 1.385611
C16 H31 1.081680
C17 H32 1.081324

Total SCF energy

Value Units
Total Energy -786.29982828 Eh
Nuclear Repulsion 1275.03432188 Eh
Electronic Energy -2061.33415016 Eh
One Electron Energy -3579.54899744 Eh
Two Electron Energy 1518.21484729 Eh
Potential Energy -1568.54621557 Eh
Kinetic Energy 782.24638729 Eh
Virial Ratio 2.00518180
Dispersion correction -0.015511296 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -15.09869 15.52920 0.43051
y 6.36576 -5.78456 0.58119
z -2.00262 1.57089 -0.43173
μ [Debye] 2.14102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -786.29982828 Eh
Final Single Point Energy -786.31775548
Nuclear Repulsion 1275.03432188 Eh
Zero point vibrational energy 0.28578129 Eh
Dispersion correction -0.015511296 Eh
Total enthalpy -786.01505406 Eh
Final Gibbs free energy -786.07408376 Eh

Report data Creative Commons License
This HTML file Creative Commons License