butafenacil_CONF85_water

Title:	butafenacil_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364588
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF85_water
Cl	3.236463	-2.442820	-1.140699
F	-7.162927	-0.436788	-0.216670
F	-6.624618	0.781094	1.483565
F	-6.630468	1.618067	-0.487183
O	2.348421	1.374047	0.240939
O	4.826246	1.426527	-0.745706
O	-2.535506	-2.068002	1.413270
O	-2.046626	0.944477	-1.926611
O	5.645221	2.087471	1.228789
O	3.433477	-0.392245	1.080622
N	-2.307382	-0.585573	-0.273977
N	-4.381754	-0.895443	0.789922
C	3.283063	2.317274	0.806834
C	-0.961001	-1.027512	-0.453239
C	-4.887969	0.128839	0.028063
C	-3.046841	-1.235087	0.696395
C	3.063578	2.460908	2.301859
C	2.997363	3.631685	0.089859
C	1.398412	-0.713234	-0.120256
C	0.085971	-0.283422	0.055091
C	-2.773133	0.429467	-1.098603
C	-4.149720	0.788880	-0.876917
C	4.719065	1.903865	0.479079
C	-0.719844	-2.190845	-1.164030
C	2.508400	0.080963	0.471010
C	1.633286	-1.889664	-0.830018
C	-5.155251	-1.621755	1.803580
C	0.580264	-2.620581	-1.356452
C	-6.340502	0.524686	0.207479
C	6.130326	1.027957	-1.219236
C	6.538736	-0.297151	-0.666313
C	6.670497	-1.378913	-1.422884
H	2.013831	2.682678	2.492634
H	3.337687	1.570657	2.864240
H	3.647910	3.295799	2.684854
H	1.987044	3.969562	0.320869
H	3.692387	4.397896	0.430640
H	3.094288	3.536977	-0.991073
H	-0.118051	0.624563	0.607227
H	-4.554471	1.589583	-1.474597
H	-1.541223	-2.762743	-1.574723
H	-4.719248	-2.604093	1.937507
H	-5.141677	-1.099643	2.757547
H	-6.175789	-1.778350	1.477004
H	0.772370	-3.521542	-1.921776
H	6.858593	1.804794	-0.979458
H	6.026827	0.980520	-2.301595
H	6.748955	-0.351290	0.396394
H	6.986040	-2.325131	-1.002737
H	6.468182	-1.360946	-2.487376

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	C26	1.724146
F2	C29	1.334435
F3	C29	1.332240
F4	C29	1.327448
O5	C25	1.323099
O5	C13	1.443423
O6	C30	1.443507
O6	C23	1.318877
O7	C16	1.212073
O8	C21	1.215995
O9	C23	1.205629
O10	C25	1.204707
N11	C21	1.388250
N11	C16	1.382132
N11	C14	1.428351
N12	C27	1.467423
N12	C16	1.380615
N12	C15	1.373258
C13	C23	1.529847
C13	C17	1.517862
C13	C18	1.524255
C14	C24	1.384458
C14	C20	1.381383
C15	C29	1.516159
C15	C22	1.341512
C17	H34	1.088097
C17	H33	1.089746
C17	H35	1.088656
C18	H38	1.089393
C18	H36	1.090078
C18	H37	1.089160
C19	C26	1.393885
C19	C20	1.392116
C19	C25	1.487420
C20	H39	1.082089
C21	C22	1.439901
C22	H40	1.078040
C24	C28	1.382744
C24	H41	1.081850
C26	C28	1.385723
C27	H43	1.087584
C27	H44	1.082900
C27	H42	1.083062
C28	H45	1.080845
C30	H47	1.088331
C30	C31	1.492794
C30	H46	1.091486
C31	H48	1.084652
C31	C32	1.326638
C32	H50	1.083696
C32	H49	1.082321

Solvation input


CPCM Dielectric	-0.06024474Eh
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	-2093.80666547	Eh
Nuclear Repulsion	3510.08290235	Eh
Electronic Energy	-5603.88956782	Eh
One Electron Energy	-9857.99175132	Eh
Two Electron Energy	4254.10218349	Eh
Potential Energy	-4180.61231027	Eh
Kinetic Energy	2086.80564480	Eh
Virial Ratio	2.00335490
Dispersion correction	-0.028173519	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.58794	-45.79099	-3.20305
y	9.80544	-9.59292	0.21251
z	4.45487	-4.95382	-0.49895
μ [Debye]			8.25738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80666547	Eh
Final Single Point Energy	-2093.83483899
CPCM Dielectric	-0.06024474	Eh
Nuclear Repulsion	3510.08290235	Eh
Dispersion correction	-0.028173519	Eh

Report data

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