mefenacet_CONF31_octanol

Title:	mefenacet_CONF31_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367501
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_CONF31_octanol
S	1.502440	2.961866	-1.162398
O	-0.788377	2.390507	-0.046384
O	-1.461129	0.023151	-1.041828
N	-2.371756	-0.731982	0.888285
N	1.028055	1.094764	0.577880
C	-2.495741	-2.053740	0.377775
C	-1.803554	0.213822	0.111420
C	-1.627496	1.580701	0.758534
C	2.832847	1.961254	-0.651044
C	2.371884	1.021577	0.284919
C	-2.809737	-0.469005	2.251843
C	-3.755904	-2.590750	0.149289
C	-1.359267	-2.813404	0.127846
C	0.479284	2.034303	-0.093377
C	4.160287	2.011297	-1.048023
C	3.269388	0.110332	0.833370
C	-3.878789	-3.888989	-0.325923
C	-1.486988	-4.105894	-0.358985
C	5.038676	1.095382	-0.491193
C	4.595588	0.155821	0.440867
C	-2.745674	-4.646878	-0.585976
H	-2.585961	2.101147	0.803377
H	-1.231690	1.510523	1.773659
H	-3.423962	0.429066	2.312886
H	-1.964435	-0.372517	2.936726
H	-3.419803	-1.300974	2.592982
H	-4.639319	-1.994036	0.340973
H	-0.378078	-2.396908	0.318677
H	4.506060	2.739192	-1.770123
H	2.924565	-0.619187	1.554855
H	-4.862885	-4.303775	-0.501762
H	-0.599639	-4.693301	-0.556071
H	6.080018	1.112294	-0.784471
H	5.300009	-0.549294	0.862679
H	-2.842535	-5.657002	-0.962364

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	1.741462
S1	C14	1.746433
O2	C14	1.317594
O2	C8	1.416968
O3	C7	1.218028
N4	C11	1.456116
N4	C7	1.349414
N4	C6	1.422335
N5	C10	1.377338
N5	C14	1.278464
C6	C13	1.389650
C6	C12	1.388739
C7	C8	1.522534
C8	H22	1.091572
C8	H23	1.091818
C9	C15	1.386432
C9	C10	1.404103
C10	C16	1.391646
C11	H26	1.086613
C11	H25	1.092204
C11	H24	1.089739
C12	C17	1.387931
C12	H27	1.083159
C13	H28	1.082875
C13	C18	1.387028
C15	C19	1.385831
C15	H29	1.082044
C16	H30	1.082424
C16	C20	1.383812
C17	C21	1.387794
C17	H31	1.082318
C18	C21	1.388697
C18	H32	1.082256
C19	H33	1.081985
C19	C20	1.395650
C20	H34	1.082276
C21	H35	1.082313

Solvation input


CPCM Dielectric	-0.03411753Eh
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	-1276.38872409	Eh
Nuclear Repulsion	1708.78620748	Eh
Electronic Energy	-2985.17493157	Eh
One Electron Energy	-5139.52378375	Eh
Two Electron Energy	2154.34885217	Eh
Potential Energy	-2548.37831947	Eh
Kinetic Energy	1271.98959538	Eh
Virial Ratio	2.00345846
Dispersion correction	-0.015119624	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58617	5.77269	-0.81348
y	-13.16986	12.82578	-0.34408
z	8.56134	-6.55042	2.01092
μ [Debye]			5.58267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38872409	Eh
Final Single Point Energy	-1276.40384371
CPCM Dielectric	-0.03411753	Eh
Nuclear Repulsion	1708.78620748	Eh
Dispersion correction	-0.015119624	Eh

Report data

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