mefenacet_CONF32_octanol

Title:	mefenacet_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367500
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_CONF32_octanol
S	1.616827	2.838151	-1.250971
O	-0.773901	2.372335	-0.298922
O	-1.259069	-0.081006	-1.157675
N	-2.412425	-0.709121	0.689929
N	0.981421	1.212303	0.670130
C	-2.509550	-2.056249	0.248820
C	-1.756650	0.188693	-0.079976
C	-1.685208	1.607303	0.470576
C	2.894314	1.935126	-0.485705
C	2.347101	1.120106	0.518376
C	-3.122286	-0.318869	1.900991
C	-1.359577	-2.814510	0.056746
C	-3.758448	-2.627366	0.036231
C	0.496850	2.043423	-0.171931
C	4.253096	1.946429	-0.761740
C	3.187594	0.298118	1.263173
C	-1.463742	-4.134858	-0.353058
C	-3.856585	-3.954244	-0.359258
C	5.073578	1.119624	-0.010834
C	4.544566	0.304268	0.990892
C	-2.710722	-4.709999	-0.560213
H	-2.652506	2.101888	0.365021
H	-1.407774	1.629675	1.525636
H	-2.447538	0.118120	2.637781
H	-3.558233	-1.203182	2.355851
H	-3.929907	0.385000	1.696541
H	-0.385276	-2.379703	0.239303
H	-4.655664	-2.037614	0.180215
H	4.665818	2.575227	-1.539713
H	2.775026	-0.334757	2.038450
H	-0.564656	-4.718870	-0.501543
H	-4.833152	-4.393396	-0.517330
H	6.137373	1.106123	-0.208328
H	5.205598	-0.333803	1.562984
H	-2.787916	-5.743365	-0.872454

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	1.741568
S1	C14	1.746502
O2	C14	1.318756
O2	C8	1.416997
O3	C7	1.217275
N4	C7	1.352355
N4	C11	1.457007
N4	C6	1.420832
N5	C10	1.377175
N5	C14	1.278529
C6	C12	1.390788
C6	C13	1.389646
C7	C8	1.523373
C8	H23	1.091156
C8	H22	1.091523
C9	C15	1.386583
C9	C10	1.404236
C10	C16	1.391695
C11	H25	1.085798
C11	H24	1.090460
C11	H26	1.090634
C12	H27	1.082426
C12	C17	1.386401
C13	H28	1.083298
C13	C18	1.388037
C15	C19	1.385878
C15	H29	1.082113
C16	C20	1.384033
C16	H30	1.082496
C17	C21	1.388762
C17	H31	1.082346
C18	H32	1.082370
C18	C21	1.387282
C19	C20	1.395749
C19	H33	1.082056
C20	H34	1.082306
C21	H35	1.082266

Solvation input


CPCM Dielectric	-0.03360055Eh
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	-1276.38849518	Eh
Nuclear Repulsion	1707.48093083	Eh
Electronic Energy	-2983.86942600	Eh
One Electron Energy	-5136.88832585	Eh
Two Electron Energy	2153.01889984	Eh
Potential Energy	-2548.36943457	Eh
Kinetic Energy	1271.98093939	Eh
Virial Ratio	2.00346511
Dispersion correction	-0.015016540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89865	6.77968	-1.11897
y	-12.48350	12.29881	-0.18470
z	8.55646	-6.71504	1.84142
μ [Debye]			5.49700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38849518	Eh
Final Single Point Energy	-1276.40351172
CPCM Dielectric	-0.03360055	Eh
Nuclear Repulsion	1707.48093083	Eh
Dispersion correction	-0.015016540	Eh

Report data

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