butafenacil_CONF70_water

Title:	butafenacil_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364627
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_CONF70_water
Cl	3.462854	-3.244993	-0.724900
F	-6.638400	-0.078079	0.441397
F	-5.795616	1.873404	0.804289
F	-6.244067	1.251546	-1.192116
O	3.926078	-0.431771	-0.031021
O	3.553650	2.136948	-0.438085
O	-1.966564	-1.358044	1.801201
O	-1.904446	-0.375564	-2.615251
O	4.721170	2.656016	1.404086
O	2.557969	0.240988	1.597690
N	-1.943020	-0.864936	-0.400908
N	-3.760194	-0.239869	0.955085
C	4.969026	0.462616	0.416405
C	-0.634317	-1.429879	-0.487089
C	-4.386406	0.246055	-0.166840
C	-2.527967	-0.853662	0.853261
C	5.993754	0.472634	-0.710175
C	5.600101	-0.022276	1.709241
C	1.722439	-1.263321	-0.014694
C	0.432844	-0.744491	0.056674
C	-2.505469	-0.344811	-1.558876
C	-3.824230	0.206975	-1.383664
C	4.389012	1.873781	0.550286
C	-0.438202	-2.651046	-1.108298
C	2.777852	-0.427905	0.615797
C	1.913648	-2.492328	-0.644948
C	-4.338524	-0.132642	2.299581
C	0.837656	-3.181389	-1.184293
C	-5.778414	0.829317	-0.023170
C	2.848526	3.394704	-0.458019
C	1.597290	3.299105	0.350841
C	0.387522	3.312056	-0.194535
H	6.790705	1.177247	-0.475400
H	6.441372	-0.515371	-0.817393
H	5.551239	0.760129	-1.663109
H	6.489693	0.565992	1.929110
H	4.934589	0.040602	2.566940
H	5.916116	-1.058400	1.590938
H	0.268954	0.215207	0.530359
H	-4.321500	0.585783	-2.262049
H	-1.272582	-3.199330	-1.524487
H	-4.498951	0.906449	2.568032
H	-5.264164	-0.694662	2.377278
H	-3.639124	-0.548734	3.011623
H	0.991629	-4.141084	-1.657230
H	2.622074	3.573568	-1.507516
H	3.498831	4.196115	-0.105517
H	1.709341	3.221225	1.427258
H	-0.507539	3.250835	0.410744
H	0.246838	3.391329	-1.266218

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	1.724220
F2	C29	1.333704
F3	C29	1.332330
F4	C29	1.327232
O5	C13	1.444942
O5	C25	1.317881
O6	C30	1.442064
O6	C23	1.320592
O7	C16	1.211678
O8	C21	1.215772
O9	C23	1.204656
O10	C25	1.208255
N11	C21	1.388441
N11	C14	1.428038
N11	C16	1.383918
N12	C27	1.467526
N12	C16	1.380396
N12	C15	1.373674
C13	C17	1.522941
C13	C18	1.518157
C13	C23	1.531577
C14	C20	1.379952
C14	C24	1.384056
C15	C29	1.516088
C15	C22	1.340981
C17	H33	1.089371
C17	H35	1.089292
C17	H34	1.089959
C18	H37	1.087432
C18	H38	1.089685
C18	H36	1.088933
C19	C26	1.394360
C19	C25	1.486383
C19	C20	1.391881
C20	H39	1.082708
C21	C22	1.440242
C22	H40	1.078116
C24	C28	1.383782
C24	H41	1.081674
C26	C28	1.386887
C27	H42	1.085133
C27	H44	1.081340
C27	H43	1.085685
C28	H45	1.080922
C30	H47	1.090603
C30	H46	1.088447
C30	C31	1.492979
C31	H48	1.085032
C31	C32	1.327080
C32	H50	1.083781
C32	H49	1.082241

Solvation input


CPCM Dielectric	-0.05601259Eh
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	-2093.80433691	Eh
Nuclear Repulsion	3577.05658112	Eh
Electronic Energy	-5670.86091802	Eh
One Electron Energy	-9991.62050030	Eh
Two Electron Energy	4320.75958228	Eh
Potential Energy	-4180.63025985	Eh
Kinetic Energy	2086.82592294	Eh
Virial Ratio	2.00334403
Dispersion correction	-0.029047053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.22353	-39.10926	-1.88573
y	12.79480	-12.90571	-0.11091
z	5.69332	-6.41310	-0.71977
μ [Debye]			5.13818

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80433691	Eh
Final Single Point Energy	-2093.83338396
CPCM Dielectric	-0.05601259	Eh
Nuclear Repulsion	3577.05658112	Eh
Dispersion correction	-0.029047053	Eh

Report data

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