mefenacet_CONF15_octanol

Title:	mefenacet_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367508
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_CONF15_octanol
S	1.641099	2.897273	0.738925
O	-0.705613	1.793468	1.106181
O	-1.905078	1.465299	-1.277498
N	-2.321710	-0.714969	-0.911223
N	0.897565	0.508598	0.046303
C	-2.263926	-1.849633	-0.056569
C	-1.950578	0.517004	-0.512322
C	-1.611937	0.707157	0.962419
C	2.802618	1.877009	-0.064693
C	2.208512	0.638212	-0.354556
C	-2.612079	-0.926170	-2.322257
C	-1.225150	-2.763237	-0.200287
C	-3.249538	-2.057966	0.899706
C	0.495788	1.585257	0.608132
C	4.116370	2.157951	-0.407944
C	2.952245	-0.340338	-1.006821
C	-1.170880	-3.879230	0.620597
C	-3.182271	-3.169787	1.728793
C	4.840514	1.171511	-1.058703
C	4.262953	-0.064335	-1.353942
C	-2.145593	-4.081632	1.589717
H	-2.510124	1.000663	1.507404
H	-1.201795	-0.185889	1.433513
H	-1.718704	-0.821888	-2.939892
H	-3.361073	-0.217593	-2.673901
H	-3.009122	-1.928784	-2.453155
H	-0.457824	-2.594331	-0.945776
H	-4.063874	-1.350690	0.997386
H	4.567352	3.114891	-0.179828
H	2.501256	-1.297368	-1.236094
H	-0.360069	-4.587391	0.508845
H	-3.946540	-3.326093	2.478913
H	5.867439	1.364902	-1.339343
H	4.849282	-0.818122	-1.862947
H	-2.097483	-4.950793	2.232772

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	1.742374
S1	C14	1.746491
O2	C14	1.317106
O2	C8	1.422028
O3	C7	1.219356
N4	C7	1.347078
N4	C11	1.456000
N4	C6	1.421701
N5	C10	1.376978
N5	C14	1.279168
C6	C12	1.390821
C6	C13	1.388991
C7	C8	1.525024
C8	H23	1.089806
C8	H22	1.090823
C9	C10	1.404137
C9	C15	1.386612
C10	C16	1.391456
C11	H25	1.089370
C11	H24	1.091085
C11	H26	1.086284
C12	H27	1.083085
C12	C17	1.386447
C13	H28	1.083016
C13	C18	1.388545
C15	C19	1.385978
C15	H29	1.082200
C16	C20	1.383700
C16	H30	1.082526
C17	H31	1.082310
C17	C21	1.389326
C18	C21	1.387626
C18	H32	1.082229
C19	H33	1.082005
C19	C20	1.395729
C20	H34	1.082156
C21	H35	1.082255

Solvation input


CPCM Dielectric	-0.02943001Eh
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	-1276.39000706	Eh
Nuclear Repulsion	1738.17274596	Eh
Electronic Energy	-3014.56275302	Eh
One Electron Energy	-5197.79816861	Eh
Two Electron Energy	2183.23541559	Eh
Potential Energy	-2548.37683766	Eh
Kinetic Energy	1271.98683060	Eh
Virial Ratio	2.00346165
Dispersion correction	-0.016427122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.30898	5.11817	-0.19080
y	-15.58919	13.46848	-2.12071
z	-3.92342	4.67073	0.74730
μ [Debye]			5.73584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.39000706	Eh
Final Single Point Energy	-1276.40643418
CPCM Dielectric	-0.02943001	Eh
Nuclear Repulsion	1738.17274596	Eh
Dispersion correction	-0.016427122	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License