mefenacet_CONF3_octanol

Title:	mefenacet_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367502
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_CONF3_octanol
S	1.729435	-0.561058	-1.456492
O	-0.776770	0.109152	-1.716312
O	-2.855195	2.314808	0.132182
N	-2.337322	0.236663	0.805814
N	0.504951	1.413874	-0.296857
C	-1.868581	-1.081418	0.565106
C	-2.377770	1.218528	-0.118181
C	-1.889789	0.975734	-1.541485
C	2.641522	0.438396	-0.362124
C	1.806430	1.441291	0.157282
C	-2.742411	0.581762	2.163275
C	-0.731680	-1.529670	1.229314
C	-2.557178	-1.935747	-0.286929
C	0.342322	0.440959	-1.110081
C	3.975672	0.332461	0.000496
C	2.326755	2.356391	1.067349
C	-0.279203	-2.825001	1.030918
C	-2.088634	-3.225455	-0.496215
C	4.475922	1.254516	0.905772
C	3.657985	2.254820	1.432895
C	-0.951659	-3.673731	0.162077
H	-2.695038	0.528282	-2.125336
H	-1.667905	1.954978	-1.969454
H	-2.713748	-0.314459	2.777535
H	-3.761171	0.971669	2.182615
H	-2.074832	1.324938	2.604122
H	-0.200433	-0.863779	1.898288
H	-3.456874	-1.595448	-0.784709
H	4.609964	-0.443828	-0.407047
H	1.693223	3.132467	1.477008
H	0.607624	-3.166664	1.548857
H	-2.623226	-3.886392	-1.166275
H	5.513704	1.194817	1.206054
H	4.071204	2.962218	2.139810
H	-0.593863	-4.682765	0.002927

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	C14	1.745887
S1	C9	1.740245
O2	C8	1.421387
O2	C14	1.315287
O3	C7	1.221657
N4	C11	1.458043
N4	C7	1.348874
N4	C6	1.419506
N5	C14	1.278415
N5	C10	1.378710
C6	C12	1.390916
C6	C13	1.389247
C7	C8	1.524096
C8	H23	1.091471
C8	H22	1.090652
C9	C15	1.386604
C9	C10	1.404621
C10	C16	1.391534
C11	H26	1.091933
C11	H25	1.090997
C11	H24	1.086899
C12	H27	1.083125
C12	C17	1.386355
C13	C18	1.388049
C13	H28	1.083070
C15	H29	1.082147
C15	C19	1.385626
C16	C20	1.384238
C16	H30	1.082348
C17	H31	1.082338
C17	C21	1.388317
C18	H32	1.082408
C18	C21	1.388169
C19	H33	1.082000
C19	C20	1.395524
C20	H34	1.082077
C21	H35	1.082357

Solvation input


CPCM Dielectric	-0.02826383Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1276.38656199	Eh
Nuclear Repulsion	1814.38936343	Eh
Electronic Energy	-3090.77592542	Eh
One Electron Energy	-5349.79477800	Eh
Two Electron Energy	2259.01885258	Eh
Potential Energy	-2548.36851825	Eh
Kinetic Energy	1271.98195626	Eh
Virial Ratio	2.00346279
Dispersion correction	-0.019257223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78652	4.50636	0.71983
y	-2.87620	0.92344	-1.95275
z	8.72903	-8.54685	0.18218
μ [Debye]			5.31023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38656199	Eh
Final Single Point Energy	-1276.40581921
CPCM Dielectric	-0.02826383	Eh
Nuclear Repulsion	1814.38936343	Eh
Dispersion correction	-0.019257223	Eh

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