mefenacet_CONF1_octanol

Title:	mefenacet_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367510
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_CONF1_octanol
S	1.223129	1.400450	1.484397
O	-1.025699	1.598378	0.186419
O	-4.258431	1.342341	-0.827278
N	-3.105710	-0.357173	0.113419
N	0.810282	0.835209	-1.015262
C	-1.910207	-1.130386	0.141319
C	-3.192755	0.817896	-0.546063
C	-1.895784	1.505812	-0.942449
C	2.557792	0.782910	0.554704
C	2.132603	0.544596	-0.762290
C	-4.318985	-1.021512	0.559032
C	-1.212148	-1.289783	1.331565
C	-1.461173	-1.752123	-1.016752
C	0.237441	1.254277	0.046514
C	3.858950	0.530141	0.961130
C	3.037884	0.040019	-1.690553
C	-0.050558	-2.045746	1.353885
C	-0.297116	-2.507462	-0.990412
C	4.746140	0.027386	0.022380
C	4.337826	-0.214687	-1.289846
C	0.412157	-2.651310	0.192643
H	-1.417127	0.986483	-1.774425
H	-2.136090	2.517877	-1.267008
H	-4.725096	-1.675637	-0.214622
H	-5.075835	-0.291786	0.832531
H	-4.094569	-1.623765	1.436408
H	-1.565122	-0.803347	2.232181
H	-2.016358	-1.637806	-1.939838
H	4.179116	0.714994	1.978179
H	2.719154	-0.149927	-2.707295
H	0.500753	-2.151511	2.278957
H	0.055835	-2.980033	-1.897702
H	5.766747	-0.180984	0.314370
H	5.047477	-0.609294	-2.005074
H	1.324288	-3.233573	0.212281

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	1.739830
S1	C14	1.749416
O2	C8	1.428271
O2	C14	1.316625
O3	C7	1.220569
N4	C7	1.350289
N4	C6	1.424031
N4	C11	1.453256
N5	C10	1.377310
N5	C14	1.277158
C6	C12	1.389021
C6	C13	1.388999
C7	C8	1.520685
C8	H22	1.091329
C8	H23	1.089661
C9	C15	1.386393
C9	C10	1.404298
C10	C16	1.391332
C11	H26	1.087594
C11	H24	1.091488
C11	H25	1.086335
C12	C17	1.386099
C12	H27	1.082737
C13	C18	1.387898
C13	H28	1.083230
C15	C19	1.386045
C15	H29	1.082158
C16	C20	1.383940
C16	H30	1.082327
C17	C21	1.388991
C17	H31	1.082076
C18	C21	1.386860
C18	H32	1.082161
C19	C20	1.395441
C19	H33	1.081811
C20	H34	1.082068
C21	H35	1.082312

Solvation input


CPCM Dielectric	-0.02543786Eh
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	-1276.38486974	Eh
Nuclear Repulsion	1818.69462427	Eh
Electronic Energy	-3095.07949401	Eh
One Electron Energy	-5358.09670381	Eh
Two Electron Energy	2263.01720980	Eh
Potential Energy	-2548.38777675	Eh
Kinetic Energy	1272.00290701	Eh
Virial Ratio	2.00344493
Dispersion correction	-0.020296265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.69159	3.13233	1.44074
y	-10.51514	9.01184	-1.50329
z	-2.30092	2.89524	0.59431
μ [Debye]			5.50394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38486974	Eh
Final Single Point Energy	-1276.405166
CPCM Dielectric	-0.02543786	Eh
Nuclear Repulsion	1818.69462427	Eh
Dispersion correction	-0.020296265	Eh

Report data

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