flufenacet_CONF12_water

Title:	flufenacet_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367667
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF12_water
S	2.447348	2.440571	-0.890209
F	-3.019436	-5.184095	-2.219328
F	4.842536	1.532273	2.105964
F	5.541760	1.973302	0.117659
F	4.453374	3.461642	1.218276
O	0.253410	1.181405	-1.568164
O	-1.323470	1.626883	0.493157
N	-2.485675	-0.310565	0.300255
N	1.519604	0.314187	0.181409
N	2.656638	0.590222	0.842545
C	-3.284994	-0.059290	1.515560
C	-2.618808	-1.567183	-0.354946
C	-2.668334	-0.743709	2.725301
C	-4.737416	-0.460109	1.324410
C	-1.545298	0.571910	-0.082744
C	-0.761745	0.209454	-1.340628
C	-1.840506	-2.648012	0.045089
C	-3.537067	-1.722573	-1.386687
C	-1.969905	-3.876839	-0.582595
C	-3.679601	-2.946499	-2.020568
C	-2.889747	-4.000326	-1.605223
C	1.272063	1.181425	-0.745756
C	3.249370	1.644182	0.412290
C	4.535394	2.151288	0.976058
H	-3.257144	1.017068	1.673378
H	-2.731491	-1.830049	2.649864
H	-1.621355	-0.466977	2.850107
H	-3.202108	-0.445158	3.628050
H	-5.302088	-0.159853	2.207275
H	-4.860892	-1.537111	1.209315
H	-5.184493	0.034439	0.462371
H	-0.328878	-0.789918	-1.293004
H	-1.408851	0.257092	-2.216824
H	-1.115608	-2.526309	0.839142
H	-4.145760	-0.885030	-1.699759
H	-1.362147	-4.719814	-0.281695
H	-4.392292	-3.075764	-2.823923

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	C23	1.724523
S1	C22	1.728470
F2	C21	1.339871
F3	C24	1.324463
F4	C24	1.334654
F5	C24	1.335075
O6	C22	1.309202
O6	C16	1.423728
O7	C15	1.222227
N8	C11	1.476149
N8	C12	1.423412
N8	C15	1.345273
N9	N10	1.343928
N9	C22	1.293450
N10	C23	1.283465
C11	H25	1.088223
C11	C14	1.518790
C11	C13	1.520583
C12	C17	1.390674
C12	C18	1.389905
C13	H28	1.090414
C13	H26	1.090786
C13	H27	1.090102
C14	H31	1.089755
C14	H29	1.090165
C14	H30	1.090150
C15	C16	1.525648
C16	H32	1.090131
C16	H33	1.090291
C17	H34	1.082039
C17	C19	1.385910
C18	H35	1.081665
C18	C20	1.385682
C19	C21	1.380987
C19	H36	1.081905
C20	H37	1.081673
C20	C21	1.380917
C23	C24	1.492933

Solvation input


CPCM Dielectric	-0.03421854Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1653.74372635	Eh
Nuclear Repulsion	2263.93720788	Eh
Electronic Energy	-3917.68093422	Eh
One Electron Energy	-6774.22550314	Eh
Two Electron Energy	2856.54456892	Eh
Potential Energy	-3302.13960544	Eh
Kinetic Energy	1648.39587909	Eh
Virial Ratio	2.00324427
Dispersion correction	-0.018435966	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.10547	45.84402	-2.26145
y	-15.93544	14.88566	-1.04978
z	5.88121	-7.27116	-1.38994
μ [Debye]			7.25556

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74372635	Eh
Final Single Point Energy	-1653.76216231
CPCM Dielectric	-0.03421854	Eh
Nuclear Repulsion	2263.93720788	Eh
Dispersion correction	-0.018435966	Eh

Report data

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