Flufenoxuron_CONF6_water

Title:	Flufenoxuron_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343605
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF6_water
Cl	5.361388	-2.928265	1.205102
F	-0.729391	-0.811547	-1.391972
F	7.120912	0.936180	-2.729989
F	7.351308	2.447837	-1.221615
F	8.463970	0.613385	-1.084776
F	-6.042903	2.120603	-2.167208
F	-6.992322	-1.136045	1.048242
O	3.043962	-1.260633	1.428494
O	-3.123559	0.548288	2.655078
O	-4.269937	0.002366	-1.277147
N	-2.328055	-0.075117	0.604413
N	-4.563250	0.487071	0.928225
C	1.729427	-0.915420	1.220901
C	4.019691	-0.643801	0.723364
C	-0.986872	-0.333674	0.892698
C	6.152175	0.514430	-0.634754
C	1.162131	-1.014651	-0.041321
C	0.966165	-0.536087	2.306556
C	-0.172430	-0.717721	-0.174260
C	-0.383875	-0.254661	2.145865
C	5.215195	-1.338651	0.555744
C	3.901762	0.638382	0.203133
C	6.279632	-0.766354	-0.115368
C	4.961181	1.211480	-0.476231
C	7.273389	1.126062	-1.410918
C	-6.461618	0.494171	-0.540703
C	-3.279794	0.325265	1.469338
C	-4.998477	0.294262	-0.346509
C	-6.932509	1.396397	-1.486962
C	-7.415931	-0.237212	0.154552
C	-8.275615	1.588483	-1.727607
C	-8.769665	-0.087906	-0.058400
C	-9.188836	0.835822	-1.004008
H	1.736789	-1.321691	-0.906575
H	1.412687	-0.463012	3.289040
H	-0.952487	0.033676	3.013166
H	2.987038	1.201471	0.331820
H	7.193556	-1.333191	-0.230005
H	4.840165	2.210708	-0.872325
H	-2.627420	-0.192814	-0.359724
H	-5.241742	0.789735	1.616824
H	-8.598510	2.311442	-2.464113
H	-9.479156	-0.683210	0.499775
H	-10.246478	0.970859	-1.182417

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.723343
F2	C19	1.342323
F3	C25	1.341362
F4	C25	1.337534
F5	C25	1.336671
F6	C29	1.333645
F7	C30	1.336423
O8	C14	1.352678
O8	C13	1.374871
O9	C27	1.216605
O10	C28	1.217399
N11	C27	1.346925
N11	C15	1.395970
N11	H40	1.016382
N12	C27	1.402228
N12	H41	1.012979
N12	C28	1.360715
C13	C18	1.380257
C13	C17	1.387399
C14	C21	1.392890
C14	C22	1.388719
C15	C20	1.392938
C15	C19	1.396140
C16	C24	1.389055
C16	C25	1.494538
C16	C23	1.387953
C17	H34	1.083130
C17	C19	1.373642
C18	C20	1.388391
C18	H35	1.081664
C20	H36	1.076415
C21	C23	1.382368
C22	C24	1.382876
C22	H37	1.081827
C23	H38	1.081528
C24	H39	1.081662
C26	C29	1.389660
C26	C30	1.388889
C26	C28	1.489448
C29	C31	1.377948
C30	C32	1.378491
C31	C33	1.387107
C31	H42	1.081375
C32	H43	1.081353
C32	C33	1.386778
C33	H44	1.081051

Solvation input


CPCM Dielectric	-0.03954767Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2201.56868288	Eh
Nuclear Repulsion	3276.17236328	Eh
Electronic Energy	-5477.74104616	Eh
One Electron Energy	-9543.45503235	Eh
Two Electron Energy	4065.71398619	Eh
Potential Energy	-4396.03904901	Eh
Kinetic Energy	2194.47036613	Eh
Virial Ratio	2.00323464
Dispersion correction	-0.020635565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.57334	30.05054	-3.52280
y	3.41864	-2.57577	0.84287
z	8.07448	-8.06686	0.00762
μ [Debye]			9.20701

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56868288	Eh
Final Single Point Energy	-2201.58931844
CPCM Dielectric	-0.03954767	Eh
Nuclear Repulsion	3276.17236328	Eh
Dispersion correction	-0.020635565	Eh

Report data

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