GENERAL INFO

Title: FLUFENAMIC_ACID_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285987
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H11F3NO2
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 1.332650
F2 C17 1.338475
F3 C17 1.335957
O4 C20 1.314075
O4 H30 0.965955
O5 C20 1.219705
N6 C8 1.477468
N6 C7 1.471115
N6 H31 1.055312
N6 H21 1.018617
C7 C12 1.382504
C7 C10 1.378890
C8 C11 1.396018
C8 C14 1.377042
C9 C17 1.513383
C9 C10 1.386710
C9 C13 1.385547
C10 H22 1.083371
C11 C20 1.487417
C11 C16 1.391921
C12 C15 1.384035
C12 H23 1.082825
C13 C15 1.387142
C13 H24 1.081724
C14 C18 1.387408
C14 H25 1.082794
C15 H26 1.081212
C16 C19 1.384367
C16 H27 1.080633
C18 C19 1.385788
C18 H28 1.081661
C19 H29 1.081344

Total SCF energy

Value Units
Total Energy -1044.76483331 Eh
Nuclear Repulsion 1529.39860145 Eh
Electronic Energy -2574.16343476 Eh
One Electron Energy -4448.49900727 Eh
Two Electron Energy 1874.33557251 Eh
Potential Energy -2085.49132382 Eh
Kinetic Energy 1040.72649051 Eh
Virial Ratio 2.00388031
Dispersion correction -0.013804679 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -25.65195 22.16130 -3.49065
y 1.04263 -0.92190 0.12074
z -5.07314 4.90043 -0.17271
μ [Debye] 8.88867

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1044.76483331 Eh
Final Single Point Energy -1044.77897538
Nuclear Repulsion 1529.39860145 Eh
Zero point vibrational energy 0.23469376 Eh
Dispersion correction -0.013804679 Eh
Total enthalpy -1044.52705595 Eh
Final Gibbs free energy -1044.58837967 Eh

Report data Creative Commons License
This HTML file Creative Commons License