mefenacet_CONF22_octanol

Title:	mefenacet_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367503
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_CONF22_octanol
S	1.623403	2.851454	-0.864486
O	-0.738797	1.783525	-1.233212
O	-2.151806	1.602830	1.057791
N	-2.382906	-0.625918	0.851964
N	0.806342	0.520335	-0.066167
C	-2.166127	-1.822312	0.116776
C	-2.076715	0.596076	0.373365
C	-1.660737	0.708967	-1.088800
C	2.746330	1.841404	0.003826
C	2.116184	0.633825	0.344607
C	-2.750042	-0.740405	2.256728
C	-1.108646	-2.654724	0.466326
C	-3.015933	-2.175443	-0.923287
C	0.443419	1.575432	-0.691912
C	4.065532	2.101370	0.342544
C	2.830178	-0.335209	1.042920
C	-0.895698	-3.831501	-0.234582
C	-2.787769	-3.346542	-1.633284
C	4.760381	1.123773	1.036934
C	4.147555	-0.081713	1.382127
C	-1.730794	-4.176899	-1.289257
H	-1.233182	-0.204575	-1.499834
H	-2.528337	0.984418	-1.689707
H	-1.905045	-0.534632	2.915390
H	-3.100933	-1.750619	2.447288
H	-3.556647	-0.051177	2.502175
H	-0.450024	-2.377073	1.279915
H	-3.849931	-1.533559	-1.179132
H	4.543862	3.034319	0.074342
H	2.354176	-1.270085	1.309594
H	-0.069571	-4.475515	0.037832
H	-3.445764	-3.613905	-2.449859
H	5.791856	1.299778	1.312250
H	4.711527	-0.830130	1.923307
H	-1.558360	-5.092293	-1.840278

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	1.742163
S1	C14	1.746533
O2	C14	1.316793
O2	C8	1.423202
O3	C7	1.219685
N4	C11	1.456454
N4	C7	1.347620
N4	C6	1.420864
N5	C10	1.377426
N5	C14	1.279257
C6	C12	1.390454
C6	C13	1.388741
C7	C8	1.524372
C8	H22	1.089179
C8	H23	1.090730
C9	C10	1.404088
C9	C15	1.386581
C10	C16	1.391566
C11	H26	1.088986
C11	H24	1.090962
C11	H25	1.086264
C12	H27	1.082959
C12	C17	1.386154
C13	H28	1.083063
C13	C18	1.388390
C15	H29	1.082186
C15	C19	1.385889
C16	C20	1.383764
C16	H30	1.082444
C17	H31	1.082335
C17	C21	1.388893
C18	C21	1.387459
C18	H32	1.082236
C19	H33	1.081997
C19	C20	1.395676
C20	H34	1.082159
C21	H35	1.082268

Solvation input


CPCM Dielectric	-0.02938095Eh
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	-1276.38940008	Eh
Nuclear Repulsion	1745.45134620	Eh
Electronic Energy	-3021.84074628	Eh
One Electron Energy	-5212.29480156	Eh
Two Electron Energy	2190.45405528	Eh
Potential Energy	-2548.38277650	Eh
Kinetic Energy	1271.99337642	Eh
Virial Ratio	2.00345601
Dispersion correction	-0.016679055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.76470	4.81360	0.04890
y	-15.45297	13.27164	-2.18134
z	4.68701	-5.28154	-0.59453
μ [Debye]			5.74811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38940008	Eh
Final Single Point Energy	-1276.40607913
CPCM Dielectric	-0.02938095	Eh
Nuclear Repulsion	1745.4513462	Eh
Dispersion correction	-0.016679055	Eh

Report data

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