GENERAL INFO

Title: TOLFENAMIC_ACID_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285753
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 1.082241
C3 N11 1.476458
C3 C4 1.396383
C4 C22 1.487543
C4 C5 1.391991
C5 C6 1.384197
C5 H9 1.080578
C6 H10 1.081319
N11 C13 1.472524
N11 H31 1.050846
N11 H12 1.018140
C13 C14 1.389743
C13 C15 1.383497
C14 C26 1.502832
C14 C16 1.400333
C15 C17 1.380580
C15 H18 1.082826
C16 Cl30 1.722849
C16 C19 1.384198
C17 C19 1.384887
C17 H20 1.081038
C19 H21 1.081081
C22 O24 1.315376
C22 O23 1.219006
O24 H25 0.965785
C26 H29 1.090642
C26 H27 1.090551
C26 H28 1.089274

Total SCF energy

Value Units
Total Energy -1206.58510765 Eh
Nuclear Repulsion 1374.61798075 Eh
Electronic Energy -2581.20308840 Eh
One Electron Energy -4359.97179856 Eh
Two Electron Energy 1778.76871016 Eh
Potential Energy -2408.69457481 Eh
Kinetic Energy 1202.10946716 Eh
Virial Ratio 2.00372316
Dispersion correction -0.014950000 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.31102 -8.42488 1.88614
y 3.16866 -2.88202 0.28664
z -0.28843 0.06559 -0.22284
μ [Debye] 4.88220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1206.58510765 Eh
Final Single Point Energy -1206.60266819
Nuclear Repulsion 1374.61798075 Eh
Zero point vibrational energy 0.24836628 Eh
Dispersion correction -0.014950000 Eh
Total enthalpy -1206.33789494 Eh
Final Gibbs free energy -1206.3963364 Eh

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