flutolanil_CONF38_water

Title:	flutolanil_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422429
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H16F3NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
flutolanil_CONF38_water
F	-4.307780	-2.079312	1.037163
F	-3.718795	-1.990769	-1.021870
F	-2.224974	-1.988176	0.529967
O	4.465156	0.647564	1.056366
O	-1.292804	-0.490559	-1.855910
N	-0.044093	0.422557	-0.176996
C	5.876845	0.462547	0.887876
C	-2.406933	0.758201	-0.179088
C	1.264646	0.041768	-0.500492
C	3.596964	0.165131	0.144283
C	-3.485604	-0.018650	0.254002
C	2.260994	0.493986	0.358512
C	-1.196681	0.151679	-0.824919
C	6.425827	1.407103	-0.165517
C	6.497682	0.708601	2.246413
C	1.602971	-0.751436	-1.598671
C	3.942716	-0.626680	-0.949161
C	-2.481920	2.141931	-0.085105
C	-4.618684	0.599547	0.764098
C	2.936750	-1.068268	-1.795931
C	-3.434109	-1.517528	0.196372
C	-3.620999	2.754958	0.416762
C	-4.689464	1.983059	0.838592
H	6.074627	-0.574643	0.598251
H	2.003556	1.108710	1.213735
H	-0.134588	0.955033	0.676689
H	7.496651	1.241050	-0.285758
H	5.964484	1.263133	-1.142786
H	6.278450	2.447181	0.129915
H	6.110079	0.017493	2.995223
H	6.315245	1.728961	2.587592
H	7.576190	0.564170	2.189084
H	0.860571	-1.119654	-2.285296
H	4.965063	-0.907828	-1.156420
H	-1.653216	2.750623	-0.422568
H	-5.457337	0.014970	1.115009
H	3.204277	-1.683920	-2.644609
H	-3.669357	3.833524	0.475525
H	-5.579844	2.451163	1.234565

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.336350
F2	C21	1.337579
F3	C21	1.339702
O4	C7	1.433697
O4	C10	1.348479
O5	C13	1.218463
N6	C9	1.400874
N6	H26	1.010197
N6	C13	1.349681
C7	H24	1.094881
C7	C14	1.517631
C7	C15	1.513804
C8	C18	1.388944
C8	C13	1.499892
C8	C11	1.398069
C9	C12	1.391078
C9	C16	1.396293
C10	C12	1.392428
C10	C17	1.393603
C11	C21	1.500869
C11	C19	1.387889
C12	H25	1.084235
C14	H27	1.090273
C14	H29	1.091221
C14	H28	1.090238
C15	H32	1.089645
C15	H31	1.091247
C15	H30	1.090221
C16	C20	1.385013
C16	H33	1.076195
C17	H34	1.080367
C17	C20	1.387079
C18	C22	1.387506
C18	H35	1.082191
C19	C23	1.387323
C19	H36	1.080837
C20	H37	1.082059
C22	H38	1.081248
C22	C23	1.383975
C23	H39	1.081061

Solvation input


CPCM Dielectric	-0.03597294Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1162.34458357	Eh
Nuclear Repulsion	1889.87182533	Eh
Electronic Energy	-3052.21640890	Eh
One Electron Energy	-5346.55040880	Eh
Two Electron Energy	2294.33399990	Eh
Potential Energy	-2320.08645866	Eh
Kinetic Energy	1157.74187509	Eh
Virial Ratio	2.00397559
Dispersion correction	-0.016529268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.48849	-46.39042	1.09807
y	18.84222	-16.54132	2.30090
z	4.41469	-2.78252	1.63217
μ [Debye]			7.69451

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1162.34458357	Eh
Final Single Point Energy	-1162.36111284
CPCM Dielectric	-0.03597294	Eh
Nuclear Repulsion	1889.87182533	Eh
Dispersion correction	-0.016529268	Eh

Report data

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