MECLOFENAMIC_ACID_2

Title:	MECLOFENAMIC_ACID_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285898
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]

31
MECLOFENAMIC_ACID_2
Cl	-0.291580	-2.270186	0.171173
Cl	-1.679767	2.762075	-1.109060
O	4.037832	-1.108819	-1.303023
O	1.977339	-0.894801	-2.107247
N	0.198300	0.489202	-0.840679
C	-1.161013	0.208015	-0.397455
C	1.226346	0.642136	0.213626
C	-2.801692	-1.322553	0.512618
C	-1.501637	-1.046406	0.093669
C	2.494645	0.098629	-0.000022
C	-2.117825	1.209897	-0.486528
C	-3.734635	-0.294604	0.413534
C	0.916509	1.340655	1.357756
C	-3.413374	0.956972	-0.079089
C	3.458192	0.277400	0.986641
C	-3.183568	-2.671424	1.040738
C	1.894832	1.508407	2.328339
C	3.160441	0.978630	2.143237
C	2.797024	-0.673573	-1.234095
H	0.158214	1.362223	-1.376633
H	-4.751658	-0.485187	0.730835
H	-0.075264	1.748457	1.502214
H	-4.160694	1.734509	-0.150140
H	4.443568	-0.141221	0.840432
H	-2.587962	-2.932288	1.916211
H	-4.233738	-2.689841	1.321323
H	-3.014091	-3.445824	0.291742
H	1.659726	2.056663	3.230598
H	3.919883	1.109100	2.901822
H	4.152628	-1.601259	-2.125614
H	0.586913	-0.235245	-1.497787

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C9	1.722754
Cl2	C11	1.728785
O3	C19	1.316736
O3	H30	0.965573
O4	C19	1.217875
N5	C7	1.480482
N5	C6	1.457136
N5	H31	1.052442
N5	H20	1.025192
C6	C9	1.389532
C6	C11	1.388233
C7	C10	1.396291
C7	C13	1.375849
C8	C16	1.498063
C8	C9	1.393527
C8	C12	1.391718
C10	C19	1.486831
C10	C15	1.390642
C11	C14	1.381457
C12	C14	1.382870
C12	H21	1.082284
C13	C17	1.388268
C13	H22	1.082028
C14	H23	1.080786
C15	C18	1.384953
C15	H24	1.080549
C16	H27	1.090602
C16	H25	1.090527
C16	H26	1.087163
C17	C18	1.384447
C17	H28	1.081633
C18	H29	1.081307

Total SCF energy

	Value	Units
Total Energy	-1666.19674377	Eh
Nuclear Repulsion	1690.29444005	Eh
Electronic Energy	-3356.49118382	Eh
One Electron Energy	-5623.58977356	Eh
Two Electron Energy	2267.09858974	Eh
Potential Energy	-3327.24656101	Eh
Kinetic Energy	1661.04981724	Eh
Virial Ratio	2.00309860
Dispersion correction	-0.016681062	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.97097	1.38273	0.41176
y	-4.08351	4.35636	0.27285
z	8.58493	-8.14257	0.44236
μ [Debye]			1.68540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1666.19674377	Eh
Final Single Point Energy	-1666.2163291
Nuclear Repulsion	1690.29444005	Eh
Zero point vibrational energy	0.2386166	Eh
Dispersion correction	-0.016681062	Eh


Total enthalpy	-1665.96015493	Eh
Final Gibbs free energy	-1666.02080841	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License