MELOXICAM_1

Title:	MELOXICAM_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285892
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C14H14N3O4S2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

37
MELOXICAM_1
C	5.341238	1.314933	-0.136692
C	4.051194	1.801557	0.002127
C	2.973346	0.925303	-0.041290
C	3.214529	-0.439383	-0.242763
C	4.498076	-0.928349	-0.375629
C	5.564902	-0.041007	-0.320685
H	6.177789	1.999487	-0.097585
H	3.873407	2.857954	0.148526
C	1.596758	1.413556	0.098583
H	4.659019	-1.988885	-0.515982
H	6.575308	-0.413957	-0.422400
C	0.569133	0.563524	0.430235
S	1.826078	-1.525473	-0.360406
O	1.207319	-1.359728	-1.631838
O	2.181017	-2.810713	0.132759
N	0.810716	-0.808435	0.747622
C	1.096823	-1.081951	2.166389
H	0.253132	-0.727196	2.756088
H	1.208776	-2.152521	2.307900
H	2.001229	-0.570381	2.505069
C	-0.789019	0.995131	0.292097
N	-1.726781	-0.041366	0.319906
O	-1.150608	2.161226	0.123448
C	-3.047850	0.123444	0.111601
C	-4.999383	1.229507	-0.266730
C	-5.482021	-0.021856	-0.233748
H	-5.554193	2.140000	-0.425615
S	-4.181317	-1.145913	0.051042
N	-3.631192	1.295205	-0.070783
C	-6.885656	-0.494000	-0.403260
H	-7.235184	-1.020803	0.484438
H	-7.539037	0.359465	-0.572275
H	-6.975109	-1.166199	-1.256404
H	-3.049100	2.131202	-0.075439
H	-1.329463	-0.971959	0.372209
O	1.415586	2.684346	-0.169664
H	0.467190	2.900077	-0.070502

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C6	1.386525
C1	C2	1.385744
C1	H7	1.081647
C2	C3	1.389771
C2	H8	1.081210
C3	C9	1.467293
C3	C4	1.400403
C4	S13	1.766700
C4	C5	1.379940
C5	C6	1.388709
C5	H10	1.081822
C6	H11	1.081831
C9	C12	1.374249
C9	O36	1.311368
C12	C21	1.431762
C12	N16	1.428765
S13	N16	1.665182
S13	O14	1.423683
S13	O15	1.421631
N16	C17	1.472945
C17	H20	1.092867
C17	H18	1.088766
C17	H19	1.085670
C21	N22	1.398033
C21	O23	1.232464
N22	C24	1.347508
N22	H35	1.013213
C24	S28	1.702845
C24	N29	1.321581
C25	N29	1.383712
C25	C26	1.341617
C25	H27	1.077987
C26	S28	1.742538
C26	C30	1.490586
N29	H34	1.018697
C30	H33	1.089820
C30	H31	1.089816
C30	H32	1.088060
O36	H37	0.977665

Total SCF energy

	Value	Units
Total Energy	-1803.35117170	Eh
Nuclear Repulsion	2289.81464259	Eh
Electronic Energy	-4093.16581430	Eh
One Electron Energy	-7002.10903800	Eh
Two Electron Energy	2908.94322370	Eh
Potential Energy	-3600.10019615	Eh
Kinetic Energy	1796.74902445	Eh
Virial Ratio	2.00367450
Dispersion correction	-0.018952693	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16481	2.51587	-3.64894
y	3.28783	-1.96126	1.32657
z	4.90625	-3.89966	1.00659
μ [Debye]			10.19504

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1803.3511717	Eh
Final Single Point Energy	-1803.3788333
Nuclear Repulsion	2289.81464259	Eh
Zero point vibrational energy	0.28167358	Eh
Dispersion correction	-0.018952693	Eh


Total enthalpy	-1803.07606989	Eh
Final Gibbs free energy	-1803.14369099	Eh

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