mefenacet_CONF45_octanol

Title:	mefenacet_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367495
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_CONF45_octanol
S	1.827426	2.770672	1.012944
O	-0.659680	2.331477	0.348491
O	-1.005243	-0.121242	1.237196
N	-2.523350	-0.707482	-0.342659
N	0.960487	1.205736	-0.868375
C	-2.607534	-2.040549	0.140544
C	-1.692805	0.164727	0.274971
C	-1.670270	1.577048	-0.294971
C	3.001108	1.906782	0.059892
C	2.334793	1.123343	-0.896314
C	-3.455812	-0.279338	-1.376855
C	-3.832374	-2.551951	0.552454
C	-1.473794	-2.846415	0.178010
C	0.583295	2.005946	0.054238
C	4.383979	1.925880	0.157923
C	3.079267	0.344429	-1.777093
C	-3.923566	-3.864586	0.994796
C	-1.568897	-4.151337	0.635437
C	5.107701	1.141859	-0.726426
C	4.459939	0.361567	-1.685223
C	-2.792361	-4.665796	1.044334
H	-1.525591	1.581281	-1.377128
H	-2.608184	2.091659	-0.077593
H	-3.944856	-1.153524	-1.796406
H	-2.937804	0.218366	-2.196141
H	-4.227443	0.387831	-0.990207
H	-4.717434	-1.928163	0.528973
H	-0.521015	-2.461815	-0.161013
H	4.888309	2.530116	0.900473
H	2.576040	-0.261065	-2.519752
H	-4.882294	-4.256927	1.308252
H	-0.681894	-4.770953	0.663638
H	6.188176	1.137128	-0.670375
H	5.046421	-0.240462	-2.366996
H	-2.862935	-5.687466	1.394167

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	1.741305
S1	C14	1.746936
O2	C14	1.318159
O2	C8	1.415803
O3	C7	1.216716
N4	C7	1.353521
N4	C11	1.456830
N4	C6	1.420436
N5	C14	1.278211
N5	C10	1.377057
C6	C13	1.391470
C6	C12	1.389761
C7	C8	1.523152
C8	H23	1.091678
C8	H22	1.091794
C9	C15	1.386473
C9	C10	1.404308
C10	C16	1.391661
C11	H24	1.085996
C11	H25	1.089620
C11	H26	1.090883
C12	C17	1.388162
C12	H27	1.083048
C13	H28	1.081962
C13	C18	1.386039
C15	H29	1.082049
C15	C19	1.385834
C16	C20	1.383831
C16	H30	1.082314
C17	H31	1.082287
C17	C21	1.387089
C18	C21	1.388787
C18	H32	1.082356
C19	H33	1.081938
C19	C20	1.395616
C20	H34	1.082227
C21	H35	1.082208

Solvation input


CPCM Dielectric	-0.03341153Eh
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	-1276.38862711	Eh
Nuclear Repulsion	1702.05917751	Eh
Electronic Energy	-2978.44780462	Eh
One Electron Energy	-5126.04672546	Eh
Two Electron Energy	2147.59892083	Eh
Potential Energy	-2548.37505257	Eh
Kinetic Energy	1271.98642546	Eh
Virial Ratio	2.00346089
Dispersion correction	-0.014826635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.61948	8.13818	-1.48130
y	-12.06492	11.94623	-0.11869
z	-6.98203	5.42370	-1.55833
μ [Debye]			5.47327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1276.38862711	Eh
Final Single Point Energy	-1276.40345375
CPCM Dielectric	-0.03341153	Eh
Nuclear Repulsion	1702.05917751	Eh
Dispersion correction	-0.014826635	Eh

Report data

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