GENERAL INFO

Title: TOLFENAMIC_ACID_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285754
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H13ClNO2
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
C1 C2 1.387275
C1 C6 1.385474
C1 H7 1.081670
C2 C3 1.377350
C2 H8 1.082242
C3 N11 1.476456
C3 C4 1.396383
C4 C22 1.487533
C4 C5 1.391992
C5 C6 1.384196
C5 H9 1.080577
C6 H10 1.081319
N11 C13 1.472526
N11 H26 1.050848
N11 H12 1.018138
C13 C14 1.389741
C13 C15 1.383498
C14 C27 1.502832
C14 C16 1.400332
C15 C17 1.380579
C15 H18 1.082824
C16 Cl31 1.722857
C16 C19 1.384194
C17 C19 1.384888
C17 H20 1.081038
C19 H21 1.081081
C22 O24 1.315377
C22 O23 1.219008
O24 H25 0.965784
C27 H30 1.090642
C27 H28 1.090551
C27 H29 1.089275

Total SCF energy

Value Units
Total Energy -1206.58510959 Eh
Nuclear Repulsion 1374.60541776 Eh
Electronic Energy -2581.19052735 Eh
One Electron Energy -4359.94686415 Eh
Two Electron Energy 1778.75633681 Eh
Potential Energy -2408.69479776 Eh
Kinetic Energy 1202.10968817 Eh
Virial Ratio 2.00372297
Dispersion correction -0.014950069 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.31104 -8.42481 1.88624
y 3.16892 -2.88221 0.28671
z -0.28873 0.06595 -0.22278
μ [Debye] 4.88245

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1206.58510959 Eh
Final Single Point Energy -1206.60266819
Nuclear Repulsion 1374.60541776 Eh
Zero point vibrational energy 0.24836626 Eh
Dispersion correction -0.014950069 Eh
Total enthalpy -1206.33789494 Eh
Final Gibbs free energy -1206.39633665 Eh

Report data Creative Commons License
This HTML file Creative Commons License