butafenacil_CONF291_water

Title:	butafenacil_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364714
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_CONF291_water
Cl	3.410574	-3.515517	0.559497
F	-6.332971	0.842790	0.201974
F	-5.395957	2.240721	-1.153354
F	-6.217705	0.405072	-1.892428
O	2.769464	0.509877	-1.053507
O	3.326816	2.029937	1.035065
O	-1.666209	0.113787	1.716336
O	-2.088144	-2.112916	-2.203060
O	5.435903	2.308725	0.346851
O	4.068975	-0.685357	0.311322
N	-1.860223	-0.968009	-0.258333
N	-3.473200	0.597268	0.431106
C	3.772742	1.530695	-1.223939
C	-0.584349	-1.569991	-0.040329
C	-4.223382	0.260150	-0.667381
C	-2.298699	-0.073361	0.699247
C	3.038431	2.707636	-1.856638
C	4.891656	1.045649	-2.129092
C	1.819159	-1.377479	-0.075827
C	0.554547	-0.827792	-0.277844
C	-2.549981	-1.311852	-1.413257
C	-3.818516	-0.650096	-1.565703
C	4.295824	1.976503	0.142474
C	-0.492228	-2.884152	0.382404
C	3.013601	-0.511067	-0.244175
C	1.903334	-2.709104	0.340589
C	-3.865079	1.593947	1.435104
C	0.755035	-3.455224	0.559165
C	-5.556345	0.944972	-0.876214
C	3.646208	2.363045	2.384266
C	2.472905	2.071359	3.252824
C	1.322697	1.521903	2.885452
H	3.720419	3.548614	-1.974788
H	2.673392	2.431520	-2.845871
H	2.192429	3.034365	-1.252917
H	4.464874	0.664554	-3.056327
H	5.546394	1.875439	-2.389686
H	5.498541	0.262713	-1.679916
H	0.454333	0.197549	-0.605813
H	-4.411212	-0.911614	-2.427434
H	-1.382214	-3.469005	0.571969
H	-4.493408	2.361781	1.005275
H	-4.377600	1.126639	2.272532
H	-2.973893	2.092421	1.799093
H	0.832465	-4.486593	0.872997
H	3.915709	3.420742	2.453185
H	4.511600	1.786755	2.724226
H	2.628539	2.349940	4.289794
H	0.542414	1.353847	3.615426
H	1.105875	1.220716	1.869212

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	1.723367
F2	C29	1.332696
F3	C29	1.334727
F4	C29	1.327245
O5	C13	1.441417
O5	C25	1.325499
O6	C30	1.425944
O6	C23	1.318541
O7	C16	1.212245
O8	C21	1.216053
O9	C23	1.204957
O10	C25	1.205308
N11	C14	1.427502
N11	C21	1.388468
N11	C16	1.381888
N12	C27	1.467975
N12	C15	1.372259
N12	C16	1.378802
C13	C18	1.518730
C13	C17	1.524700
C13	C23	1.529524
C14	C24	1.383549
C14	C20	1.379984
C15	C29	1.513071
C15	C22	1.341435
C17	H33	1.089179
C17	H35	1.089472
C17	H34	1.089989
C18	H37	1.088643
C18	H36	1.089560
C18	H38	1.087684
C19	C26	1.397753
C19	C25	1.485161
C19	C20	1.393632
C20	H39	1.081171
C21	C22	1.438868
C22	H40	1.078082
C24	C28	1.383124
C24	H41	1.081695
C26	C28	1.386745
C27	H44	1.084056
C27	H42	1.081258
C27	H43	1.087355
C28	H45	1.080837
C30	H46	1.093665
C30	C31	1.488662
C30	H47	1.093886
C31	H48	1.084959
C31	C32	1.326591
C32	H50	1.081882
C32	H49	1.081641

Solvation input


CPCM Dielectric	-0.05835635Eh
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	-2093.80677239	Eh
Nuclear Repulsion	3587.69787194	Eh
Electronic Energy	-5681.50464433	Eh
One Electron Energy	-10012.42879187	Eh
Two Electron Energy	4330.92414754	Eh
Potential Energy	-4180.62692262	Eh
Kinetic Energy	2086.82015023	Eh
Virial Ratio	2.00334798
Dispersion correction	-0.029260631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.03749	-34.43175	-3.39426
y	19.26919	-17.58812	1.68107
z	6.89857	-6.72317	0.17540
μ [Debye]			9.63800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80677239	Eh
Final Single Point Energy	-2093.83603302
CPCM Dielectric	-0.05835635	Eh
Nuclear Repulsion	3587.69787194	Eh
Dispersion correction	-0.029260631	Eh

Report data

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