butafenacil_CONF561_water

Title:	butafenacil_CONF561_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364663
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_CONF561_water
Cl	3.232821	-2.363613	-1.338597
F	-6.936987	-0.825542	0.917005
F	-6.673865	1.316199	0.851623
F	-7.072290	0.223468	-0.945216
O	2.313621	1.151846	0.691526
O	4.854078	0.570702	1.282088
O	-2.082585	-0.918613	1.812098
O	-2.575480	-0.312752	-2.645779
O	5.535398	2.538500	0.460835
O	3.350318	0.682206	-1.234236
N	-2.331919	-0.604313	-0.410140
N	-4.122253	-0.243583	1.069095
C	3.206039	2.242749	0.998203
C	-0.977693	-1.012298	-0.607384
C	-4.933980	-0.031516	-0.017666
C	-2.803639	-0.609626	0.888255
C	2.964462	2.548391	2.471878
C	2.888619	3.452282	0.137583
C	1.370896	-0.503944	-0.631483
C	0.054383	-0.119921	-0.392751
C	-3.082054	-0.306967	-1.540522
C	-4.469656	-0.033129	-1.276019
C	4.662432	1.801710	0.843909
C	-0.717648	-2.304520	-1.030191
C	2.457841	0.494466	-0.447082
C	1.624048	-1.802726	-1.068338
C	-4.582371	-0.204024	2.461200
C	0.587320	-2.703198	-1.254342
C	-6.417601	0.176460	0.207559
C	6.187163	0.029702	1.225091
C	6.597406	-0.297676	-0.171839
C	7.739027	0.110420	-0.708573
H	1.942632	2.898430	2.618036
H	3.126683	1.674295	3.101490
H	3.638925	3.337604	2.801539
H	3.461655	4.312670	0.478708
H	3.107616	3.297798	-0.917100
H	1.832929	3.702075	0.240289
H	-0.166476	0.885948	-0.060270
H	-5.109723	0.139387	-2.126048
H	-1.527761	-3.005157	-1.182351
H	-3.761055	0.115737	3.091736
H	-5.371550	0.525113	2.588681
H	-4.921623	-1.182188	2.793371
H	0.794987	-3.714857	-1.573310
H	6.126424	-0.877259	1.826221
H	6.895030	0.707427	1.705454
H	5.926686	-0.939531	-0.733800
H	8.032350	-0.190675	-1.705601
H	8.428432	0.748668	-0.168701

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	1.725046
F2	C29	1.333073
F3	C29	1.333977
F4	C29	1.326543
O5	C13	1.442404
O5	C25	1.322640
O6	C30	1.439807
O6	C23	1.320647
O7	C16	1.211973
O8	C21	1.215830
O9	C23	1.204855
O10	C25	1.204729
N11	C21	1.388841
N11	C14	1.428035
N11	C16	1.381440
N12	C27	1.466707
N12	C15	1.372925
N12	C16	1.380374
C13	C23	1.529511
C13	C17	1.524301
C13	C18	1.518023
C14	C24	1.384278
C14	C20	1.381153
C15	C29	1.514963
C15	C22	1.341287
C17	H34	1.089390
C17	H33	1.089966
C17	H35	1.089235
C18	H37	1.088201
C18	H38	1.089691
C18	H36	1.088579
C19	C26	1.393472
C19	C20	1.392003
C19	C25	1.487372
C20	H39	1.082171
C21	C22	1.438884
C22	H40	1.077960
C24	C28	1.382798
C24	H41	1.081817
C26	C28	1.385732
C27	H42	1.083689
C27	H43	1.081987
C27	H44	1.087306
C28	H45	1.080889
C30	C31	1.492276
C30	H47	1.091392
C30	H46	1.089782
C31	H48	1.085193
C31	C32	1.325867
C32	H49	1.082017
C32	H50	1.083560

Solvation input


CPCM Dielectric	-0.06159856Eh
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	-2093.80630920	Eh
Nuclear Repulsion	3501.11273102	Eh
Electronic Energy	-5594.91904022	Eh
One Electron Energy	-9839.77026405	Eh
Two Electron Energy	4244.85122383	Eh
Potential Energy	-4180.62796305	Eh
Kinetic Energy	2086.82165385	Eh
Virial Ratio	2.00334703
Dispersion correction	-0.027939851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.55079	-48.45011	-2.89932
y	14.20211	-14.53854	-0.33643
z	13.10670	-10.63579	2.47091
μ [Debye]			9.72040

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8063092	Eh
Final Single Point Energy	-2093.83424905
CPCM Dielectric	-0.06159856	Eh
Nuclear Repulsion	3501.11273102	Eh
Dispersion correction	-0.027939851	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License