butafenacil_CONF564_water

Title:	butafenacil_CONF564_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364661
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_CONF564_water
Cl	3.428824	-3.457971	-1.440539
F	-5.381115	2.352455	0.007680
F	-6.415391	0.502246	0.318455
F	-5.340993	1.437579	1.943183
O	3.060074	-0.142944	1.056480
O	2.815375	2.205573	-0.082144
O	-2.177990	-2.301806	1.374592
O	-1.344720	0.574116	-2.022428
O	5.020972	2.572108	0.033448
O	3.979138	-0.462094	-0.961030
N	-1.766399	-0.869993	-0.325178
N	-3.750392	-0.725985	0.925912
C	4.025955	0.864161	1.425155
C	-0.518109	-1.520515	-0.564690
C	-4.059748	0.426267	0.247667
C	-2.543180	-1.358393	0.706953
C	5.404275	0.265838	1.642741
C	3.491711	1.465990	2.720152
C	1.881221	-1.456990	-0.455293
C	0.645511	-0.891632	-0.165249
C	-2.075666	0.232495	-1.112954
C	-3.287986	0.910961	-0.736882
C	4.035003	1.962160	0.359481
C	-0.471318	-2.740262	-1.216341
C	3.100202	-0.660007	-0.161283
C	1.923376	-2.685866	-1.109137
C	-4.586776	-1.323588	1.971813
C	0.753706	-3.334418	-1.470938
C	-5.313111	1.184506	0.634879
C	2.618130	3.226923	-1.060318
C	1.163076	3.524123	-1.179352
C	0.187438	3.068812	-0.404033
H	6.062154	1.009518	2.089730
H	5.329785	-0.565602	2.343168
H	5.871147	-0.091604	0.728417
H	4.139651	2.278671	3.045597
H	2.481534	1.856985	2.604482
H	3.484666	0.709571	3.504958
H	0.590969	0.059808	0.346884
H	-3.535009	1.814355	-1.271321
H	-1.382317	-3.232626	-1.529409
H	-5.632888	-1.098708	1.813526
H	-4.493780	-2.402658	1.920786
H	-4.282306	-0.987145	2.960261
H	0.794545	-4.295610	-1.963693
H	3.017670	2.892140	-2.021537
H	3.159027	4.135568	-0.782054
H	0.928877	4.201251	-1.993993
H	-0.837211	3.366876	-0.582861
H	0.351550	2.396600	0.428283

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	1.724050
F2	C29	1.327444
F3	C29	1.334400
F4	C29	1.332848
O5	C13	1.443298
O5	C25	1.323598
O6	C23	1.319763
O6	C30	1.427896
O7	C16	1.212078
O8	C21	1.215784
O9	C23	1.204354
O10	C25	1.204696
N11	C14	1.427856
N11	C16	1.381021
N11	C21	1.389862
N12	C27	1.466484
N12	C16	1.380306
N12	C15	1.372371
C13	C17	1.518256
C13	C23	1.530145
C13	C18	1.524674
C14	C20	1.381687
C14	C24	1.383698
C15	C29	1.515183
C15	C22	1.341597
C17	H33	1.088882
C17	H35	1.087071
C17	H34	1.089697
C18	H37	1.089364
C18	H36	1.089124
C18	H38	1.090018
C19	C25	1.485779
C19	C26	1.392632
C19	C20	1.389509
C20	H39	1.081893
C21	C22	1.439259
C22	H40	1.078316
C24	C28	1.385108
C24	H41	1.081829
C26	C28	1.385513
C27	H43	1.084271
C27	H42	1.081654
C27	H44	1.087624
C28	H45	1.080910
C30	H47	1.093451
C30	H46	1.093460
C30	C31	1.489859
C31	H48	1.084892
C31	C32	1.326762
C32	H49	1.082001
C32	H50	1.082382

Solvation input


CPCM Dielectric	-0.06118918Eh
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	-2093.80662966	Eh
Nuclear Repulsion	3609.59766805	Eh
Electronic Energy	-5703.40429771	Eh
One Electron Energy	-10056.24784984	Eh
Two Electron Energy	4352.84355213	Eh
Potential Energy	-4180.61472063	Eh
Kinetic Energy	2086.80809097	Eh
Virial Ratio	2.00335370
Dispersion correction	-0.030095986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.65733	-30.24757	-3.59024
y	11.94570	-11.76329	0.18241
z	10.65357	-8.79811	1.85546
μ [Debye]			10.28277

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80662966	Eh
Final Single Point Energy	-2093.83672564
CPCM Dielectric	-0.06118918	Eh
Nuclear Repulsion	3609.59766805	Eh
Dispersion correction	-0.030095986	Eh

Report data

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