mefenacet_CONF39_octanol

Title:	mefenacet_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367497
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_CONF39_octanol
S	1.685205	3.020463	0.773970
O	-0.818085	2.425768	0.304217
O	-1.318345	0.072128	1.446618
N	-2.472503	-0.730708	-0.325022
N	0.777908	1.076141	-0.687299
C	-2.388712	-2.068017	0.152667
C	-1.840030	0.245280	0.359792
C	-1.824796	1.623109	-0.291333
C	2.838420	1.969145	0.000138
C	2.151694	0.990180	-0.734978
C	-3.103340	-0.510824	-1.618972
C	-3.541872	-2.739683	0.536130
C	-1.158630	-2.712672	0.204760
C	0.421221	2.058185	0.050580
C	4.223297	2.011465	0.047126
C	2.873679	0.027633	-1.433787
C	-3.465754	-4.057425	0.964835
C	-1.086108	-4.025498	0.645011
C	4.925243	1.045498	-0.656133
C	4.255925	0.062911	-1.387192
C	-2.238264	-4.701740	1.023571
H	-1.675138	1.576856	-1.371101
H	-2.767461	2.138427	-0.098342
H	-3.660020	0.423621	-1.639123
H	-3.816344	-1.308098	-1.807104
H	-2.372610	-0.511738	-2.429770
H	-4.498643	-2.233586	0.498874
H	-0.260386	-2.193375	-0.105146
H	4.747410	2.769866	0.613369
H	2.350429	-0.732309	-1.999547
H	-4.367961	-4.576909	1.260443
H	-0.126027	-4.523128	0.685878
H	6.006764	1.055737	-0.635081
H	4.826202	-0.682375	-1.926010
H	-2.178544	-5.728117	1.361321

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	1.745545
S1	C9	1.741835
O2	C14	1.317319
O2	C8	1.418594
O3	C7	1.217919
N4	C11	1.456232
N4	C7	1.349646
N4	C6	1.422534
N5	C14	1.279102
N5	C10	1.377298
C6	C13	1.389747
C6	C12	1.388509
C7	C8	1.524011
C8	H23	1.091520
C8	H22	1.091071
C9	C15	1.386320
C9	C10	1.403695
C10	C16	1.391436
C11	H26	1.091495
C11	H24	1.087881
C11	H25	1.086008
C12	C17	1.387813
C12	H27	1.083020
C13	H28	1.082845
C13	C18	1.386576
C15	C19	1.385783
C15	H29	1.081895
C16	C20	1.383481
C16	H30	1.082306
C17	C21	1.387560
C17	H31	1.082232
C18	H32	1.082156
C18	C21	1.388551
C19	H33	1.081774
C19	C20	1.395676
C20	H34	1.082124
C21	H35	1.082170

Solvation input


CPCM Dielectric	-0.03369326Eh
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	-1276.38822149	Eh
Nuclear Repulsion	1717.64238378	Eh
Electronic Energy	-2994.03060527	Eh
One Electron Energy	-5157.17545928	Eh
Two Electron Energy	2163.14485401	Eh
Potential Energy	-2548.38876357	Eh
Kinetic Energy	1272.00054207	Eh
Virial Ratio	2.00344943
Dispersion correction	-0.015438598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.43427	6.42248	-1.01179
y	-13.56509	13.20840	-0.35669
z	-7.35836	5.43704	-1.92132
μ [Debye]			5.59335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38822149	Eh
Final Single Point Energy	-1276.40366009
CPCM Dielectric	-0.03369326	Eh
Nuclear Repulsion	1717.64238378	Eh
Dispersion correction	-0.015438598	Eh

Report data

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