butafenacil_CONF833_water

Title:	butafenacil_CONF833_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364590
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_CONF833_water
Cl	3.202214	-2.842661	-0.601202
F	-6.643559	1.436859	0.014410
F	-7.112655	-0.203589	-1.277948
F	-7.025414	-0.521434	0.838798
O	2.210466	1.128587	0.212811
O	5.522139	2.299505	0.018969
O	-2.165879	-0.506370	1.767981
O	-2.609827	-1.369897	-2.654006
O	4.694696	0.593402	1.204299
O	3.346889	0.054507	-1.388651
N	-2.388573	-0.929435	-0.440217
N	-4.181244	-0.069340	0.814562
C	3.169235	2.202738	0.267444
C	-1.031664	-1.373188	-0.476385
C	-4.982147	-0.209798	-0.291633
C	-2.870736	-0.500654	0.781864
C	2.796812	3.000683	1.512772
C	3.079777	3.078247	-0.971854
C	1.318004	-0.874272	-0.562554
C	-0.005150	-0.448824	-0.496111
C	-3.125606	-1.004339	-1.615312
C	-4.512502	-0.646148	-1.470202
C	4.543125	1.582563	0.532329
C	-0.759299	-2.730256	-0.498636
C	2.407426	0.134461	-0.639473
C	1.584965	-2.242713	-0.588246
C	-4.649782	0.428248	2.112875
C	0.552498	-3.166092	-0.547963
C	-6.454561	0.130026	-0.174543
C	6.876094	1.917782	0.339624
C	7.233462	2.327379	1.728744
C	7.676844	1.480646	2.648013
H	3.517379	3.802312	1.669463
H	1.813698	3.453981	1.385425
H	2.781317	2.373700	2.403835
H	3.434721	2.590702	-1.876768
H	2.041504	3.373953	-1.122974
H	3.656536	3.990292	-0.828354
H	-0.235449	0.608433	-0.482919
H	-5.142950	-0.749836	-2.338649
H	-1.564168	-3.452648	-0.470515
H	-5.012570	-0.382735	2.739786
H	-3.825603	0.919448	2.616287
H	-5.422907	1.174648	1.987689
H	0.767947	-4.225334	-0.551330
H	7.480980	2.455190	-0.389746
H	7.019327	0.848239	0.179903
H	7.139012	3.384060	1.958495
H	7.963497	1.819664	3.634874
H	7.782114	0.421251	2.446127

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	1.724993
F2	C29	1.333880
F3	C29	1.327362
F4	C29	1.333092
O5	C13	1.440841
O5	C25	1.324186
O6	C30	1.442819
O6	C23	1.317578
O7	C16	1.212140
O8	C21	1.215955
O9	C23	1.205387
O10	C25	1.204264
N11	C14	1.428085
N11	C21	1.389128
N11	C16	1.381961
N12	C16	1.380048
N12	C27	1.467221
N12	C15	1.372895
C13	C23	1.530475
C13	C18	1.519993
C13	C17	1.525207
C14	C24	1.384309
C14	C20	1.381510
C15	C29	1.515649
C15	C22	1.341638
C17	H34	1.090050
C17	H33	1.089210
C17	H35	1.089652
C18	H36	1.087453
C18	H37	1.090087
C18	H38	1.088609
C19	C26	1.394474
C19	C20	1.391459
C19	C25	1.486707
C20	H39	1.082129
C21	C22	1.439735
C22	H40	1.078154
C24	C28	1.383184
C24	H41	1.081876
C26	C28	1.385727
C27	H43	1.083500
C27	H44	1.081900
C27	H42	1.087348
C28	H45	1.080936
C30	H47	1.090848
C30	H46	1.089346
C30	C31	1.491689
C31	H48	1.085487
C31	C32	1.326122
C32	H49	1.082127
C32	H50	1.083585

Solvation input


CPCM Dielectric	-0.06329699Eh
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	-2093.80621827	Eh
Nuclear Repulsion	3461.35180222	Eh
Electronic Energy	-5555.15802048	Eh
One Electron Energy	-9761.00857999	Eh
Two Electron Energy	4205.85055951	Eh
Potential Energy	-4180.61688017	Eh
Kinetic Energy	2086.81066190	Eh
Virial Ratio	2.00335227
Dispersion correction	-0.026736557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.39587	-49.48689	-2.09102
y	24.37641	-22.20321	2.17320
z	13.49542	-12.25589	1.23953
μ [Debye]			8.28782

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80621827	Eh
Final Single Point Energy	-2093.83295482
CPCM Dielectric	-0.06329699	Eh
Nuclear Repulsion	3461.35180222	Eh
Dispersion correction	-0.026736557	Eh

Report data

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