GENERAL INFO

Title: MECLOFENAMIC_ACID_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285897
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H12Cl2NO2
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
Cl1 C9 1.727684
Cl2 C11 1.724356
O3 C19 1.304473
O3 H29 0.966603
O4 C19 1.303965
O4 H30 0.962471
N5 C6 1.420759
N5 C7 1.338071
N5 H31 1.004063
C6 C9 1.394444
C6 C11 1.392157
C7 C10 1.437999
C7 C13 1.418421
C8 C16 1.498734
C8 C9 1.393170
C8 C12 1.390870
C10 C15 1.431827
C10 C19 1.398671
C11 C14 1.382384
C12 C14 1.383093
C12 H20 1.082515
C13 C17 1.359424
C13 H21 1.080083
C14 H22 1.080830
C15 C18 1.351385
C15 H23 1.084149
C16 H26 1.090589
C16 H24 1.090506
C16 H25 1.087503
C17 C18 1.415081
C17 H27 1.082504
C18 H28 1.080069

Total SCF energy

Value Units
Total Energy -1666.17412288 Eh
Nuclear Repulsion 1665.98025956 Eh
Electronic Energy -3332.15438244 Eh
One Electron Energy -5576.15280486 Eh
Two Electron Energy 2243.99842242 Eh
Potential Energy -3327.20735914 Eh
Kinetic Energy 1661.03323626 Eh
Virial Ratio 2.00309499
Dispersion correction -0.015733664 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.02572 3.82760 2.80187
y -1.09073 0.44380 -0.64693
z 7.00216 -7.20384 -0.20168
μ [Debye] 7.32712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1666.17412288 Eh
Final Single Point Energy -1666.19273812
Nuclear Repulsion 1665.98025956 Eh
Zero point vibrational energy 0.23695535 Eh
Dispersion correction -0.015733664 Eh
Total enthalpy -1665.9375345 Eh
Final Gibbs free energy -1665.99987759 Eh

Report data Creative Commons License
This HTML file Creative Commons License