GENERAL INFO

Title: MECLOFENAMIC_ACID_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285899
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 1.732408
Cl2 C11 1.720027
O3 C19 1.316613
O3 H30 0.965590
O4 C19 1.217962
N5 C7 1.480361
N5 C6 1.457165
N5 H31 1.053040
N5 H20 1.024961
C6 C9 1.391440
C6 C11 1.386974
C7 C10 1.396245
C7 C13 1.375930
C8 C16 1.498364
C8 C9 1.391845
C8 C12 1.391529
C10 C19 1.486682
C10 C15 1.390661
C11 C14 1.382735
C12 C14 1.382729
C12 H21 1.082293
C13 C17 1.388146
C13 H22 1.082015
C14 H23 1.080904
C15 C18 1.384927
C15 H24 1.080561
C16 H25 1.090660
C16 H27 1.090610
C16 H26 1.087124
C17 C18 1.384506
C17 H28 1.081626
C18 H29 1.081302

Total SCF energy

Value Units
Total Energy -1666.19667956 Eh
Nuclear Repulsion 1686.99553349 Eh
Electronic Energy -3353.19221305 Eh
One Electron Energy -5616.99731718 Eh
Two Electron Energy 2263.80510413 Eh
Potential Energy -3327.24725828 Eh
Kinetic Energy 1661.05057872 Eh
Virial Ratio 2.00309810
Dispersion correction -0.016691322 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.40028 -4.66514 -0.26486
y 5.54656 -4.96119 0.58537
z -5.27996 5.01084 -0.26912
μ [Debye] 1.77058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1666.19667956 Eh
Final Single Point Energy -1666.21626835
Nuclear Repulsion 1686.99553349 Eh
Zero point vibrational energy 0.23859842 Eh
Dispersion correction -0.016691322 Eh
Total enthalpy -1665.96009926 Eh
Final Gibbs free energy -1666.02079099 Eh

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