mefenacet_CONF13_water

Title:	mefenacet_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367492
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14N2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
mefenacet_CONF13_water
S	1.565854	2.958469	-0.657591
O	-0.806414	1.875581	-0.863491
O	-1.795509	1.384490	1.579078
N	-2.229597	-0.773590	1.110567
N	0.906743	0.507798	-0.112542
C	-2.263652	-1.849832	0.181166
C	-1.907374	0.483460	0.758637
C	-1.702601	0.779581	-0.721213
C	2.812925	1.880143	-0.097076
C	2.257704	0.613482	0.140209
C	-2.375755	-1.082826	2.526365
C	-3.294946	-1.948219	-0.743500
C	-1.272064	-2.823584	0.226968
C	0.444587	1.628895	-0.522458
C	4.158835	2.142568	0.109508
C	3.075718	-0.415191	0.596616
C	-3.318189	-3.007160	-1.640915
C	-1.308615	-3.886593	-0.661776
C	4.957808	1.105656	0.564615
C	4.419656	-0.159748	0.805096
C	-2.328365	-3.978315	-1.600486
H	-1.343890	-0.074815	-1.293268
H	-2.645306	1.111966	-1.156649
H	-2.760332	-2.093076	2.626795
H	-3.084218	-0.404660	2.998474
H	-1.424591	-1.018139	3.054296
H	-4.075350	-1.197926	-0.764810
H	-0.470179	-2.744010	0.950382
H	4.577810	3.122366	-0.077264
H	2.658594	-1.396264	0.782431
H	-4.118749	-3.076037	-2.365307
H	-0.532686	-4.639707	-0.626720
H	6.011231	1.282310	0.734505
H	5.062901	-0.953733	1.160041
H	-2.351498	-4.805869	-2.296875

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C9	1.741307
S1	C14	1.744496
O2	C14	1.319909
O2	C8	1.422888
O3	C7	1.223721
N4	C11	1.456528
N4	C7	1.344566
N4	C6	1.422407
N5	C10	1.378458
N5	C14	1.280030
C6	C12	1.388616
C6	C13	1.390517
C7	C8	1.523015
C8	H22	1.088996
C8	H23	1.090311
C9	C10	1.403212
C9	C15	1.386729
C10	C16	1.391266
C11	H25	1.088447
C11	H26	1.089775
C11	H24	1.085629
C12	H27	1.082785
C12	C17	1.388254
C13	C18	1.386070
C13	H28	1.082903
C15	H29	1.081863
C15	C19	1.385881
C16	H30	1.082139
C16	C20	1.383793
C17	H31	1.081843
C17	C21	1.387274
C18	H32	1.081885
C18	C21	1.389057
C19	H33	1.081559
C19	C20	1.395953
C20	H34	1.081740
C21	H35	1.081822

Solvation input


CPCM Dielectric	-0.03642205Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38384771	Eh
Nuclear Repulsion	1735.45512793	Eh
Electronic Energy	-3011.83897564	Eh
One Electron Energy	-5192.51004569	Eh
Two Electron Energy	2180.67107004	Eh
Potential Energy	-2548.37366470	Eh
Kinetic Energy	1271.98981698	Eh
Virial Ratio	2.00345445
Dispersion correction	-0.016256774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91768	4.67762	-0.24006
y	-15.87948	13.67675	-2.20273
z	3.21524	-4.14653	-0.93129
μ [Debye]			6.10928

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38384771	Eh
Final Single Point Energy	-1276.40010449
CPCM Dielectric	-0.03642205	Eh
Nuclear Repulsion	1735.45512793	Eh
Dispersion correction	-0.016256774	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License