butafenacil_CONF667_water

Title:	butafenacil_CONF667_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364638
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_CONF667_water
Cl	3.255139	-3.604786	0.164293
F	-6.218162	1.500758	-0.105893
F	-6.311821	0.590903	-2.039997
F	-6.806075	-0.563932	-0.303305
O	2.703867	0.548068	-0.888535
O	3.448340	2.034217	1.224477
O	-2.205654	-0.945485	1.818061
O	-1.794548	-1.040784	-2.681547
O	5.566965	2.027022	0.504333
O	3.867160	-0.761311	0.493432
N	-2.025521	-1.016440	-0.427310
N	-4.010499	-0.282141	0.594682
C	3.806279	1.464860	-1.041083
C	-0.734977	-1.609096	-0.276026
C	-4.536817	-0.075466	-0.657131
C	-2.721119	-0.754295	0.737617
C	3.199919	2.722677	-1.651871
C	4.860371	0.874790	-1.962446
C	1.661202	-1.399975	-0.148936
C	0.400172	-0.824286	-0.303818
C	-2.492207	-0.798256	-1.715531
C	-3.839041	-0.295167	-1.781350
C	4.389859	1.840512	0.320746
C	-0.640149	-2.980819	-0.115303
C	2.865855	-0.530109	-0.136215
C	1.745993	-2.784087	0.019623
C	-4.730194	0.053261	1.828527
C	0.602510	-3.568112	0.027414
C	-5.980379	0.373182	-0.773224
C	3.844337	2.449563	2.548128
C	4.118481	3.915011	2.600775
C	3.397537	4.753951	3.333283
H	3.969845	3.484877	-1.766226
H	2.799282	2.501048	-2.640981
H	2.400473	3.132522	-1.035827
H	5.619614	1.621706	-2.187716
H	5.358339	0.002873	-1.542547
H	4.395302	0.587387	-2.905086
H	0.302394	0.245721	-0.426685
H	-4.260435	-0.136737	-2.760898
H	-1.529635	-3.596360	-0.102674
H	-4.782290	1.129677	1.967877
H	-5.724722	-0.378859	1.831527
H	-4.195838	-0.371531	2.667645
H	0.680095	-4.639875	0.143590
H	4.709657	1.867265	2.870568
H	3.002264	2.188562	3.186376
H	4.960702	4.286657	2.027095
H	3.633632	5.809052	3.376460
H	2.552957	4.416783	3.922554

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	1.723948
F2	C29	1.331653
F3	C29	1.327392
F4	C29	1.334459
O5	C25	1.324648
O5	C13	1.441905
O6	C30	1.442698
O6	C23	1.319359
O7	C16	1.212278
O8	C21	1.216032
O9	C23	1.205848
O10	C25	1.205206
N11	C14	1.428157
N11	C21	1.387412
N11	C16	1.381894
N12	C27	1.467252
N12	C15	1.373594
N12	C16	1.380529
C13	C18	1.519277
C13	C23	1.528482
C13	C17	1.524086
C14	C24	1.384358
C14	C20	1.380312
C15	C29	1.516125
C15	C22	1.341279
C17	H33	1.089409
C17	H35	1.089310
C17	H34	1.089939
C18	H36	1.088614
C18	H37	1.088360
C18	H38	1.089706
C19	C26	1.396914
C19	C20	1.394849
C19	C25	1.485940
C20	H39	1.081467
C21	C22	1.439233
C22	H40	1.078048
C24	H41	1.081774
C24	C28	1.381840
C26	C28	1.386474
C27	H44	1.081713
C27	H42	1.086648
C27	H43	1.084354
C28	H45	1.080829
C30	C31	1.491799
C30	H47	1.088379
C30	H46	1.091704
C31	C32	1.326706
C31	H48	1.084696
C32	H49	1.082055
C32	H50	1.083623

Solvation input


CPCM Dielectric	-0.05781247Eh
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	-2093.80565936	Eh
Nuclear Repulsion	3488.89361622	Eh
Electronic Energy	-5582.69927558	Eh
One Electron Energy	-9815.08366048	Eh
Two Electron Energy	4232.38438489	Eh
Potential Energy	-4180.62139902	Eh
Kinetic Energy	2086.81573966	Eh
Virial Ratio	2.00334956
Dispersion correction	-0.026564340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.54148	-40.23710	-3.69562
y	25.06137	-23.88004	1.18132
z	8.64904	-8.29760	0.35143
μ [Debye]			9.90213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80565936	Eh
Final Single Point Energy	-2093.8322237
CPCM Dielectric	-0.05781247	Eh
Nuclear Repulsion	3488.89361622	Eh
Dispersion correction	-0.026564340	Eh

Report data

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