butafenacil_CONF684_water

Title:	butafenacil_CONF684_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364632
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_CONF684_water
Cl	3.246084	-2.319751	-1.353105
F	-6.712817	1.418550	-0.292498
F	-7.204736	-0.663354	-0.194260
F	-6.669090	0.416460	1.596507
O	2.282519	1.257429	0.423411
O	4.726415	1.259873	-0.589297
O	-2.574825	-2.455343	1.094979
O	-2.108865	1.020441	-1.758548
O	5.611794	1.751317	1.407356
O	3.324718	-0.588775	1.138139
N	-2.360277	-0.733846	-0.344433
N	-4.422528	-1.186653	0.690213
C	3.256845	2.125098	1.042500
C	-1.002795	-1.120434	-0.563172
C	-4.939449	-0.077682	0.066799
C	-3.093418	-1.521079	0.523563
C	3.061930	2.172664	2.546897
C	3.017948	3.496692	0.423246
C	1.341191	-0.786564	-0.159196
C	0.016897	-0.415121	0.046629
C	-2.832674	0.384883	-1.016668
C	-4.211879	0.698473	-0.749680
C	4.667278	1.669389	0.664087
C	-0.719920	-2.184970	-1.402229
C	2.425489	-0.052163	0.542808
C	1.619720	-1.860338	-1.002140
C	-5.207478	-2.036438	1.593242
C	0.594861	-2.552786	-1.626671
C	-6.395412	0.274397	0.300506
C	5.986916	0.779514	-1.092221
C	6.901871	1.905263	-1.438848
C	8.131393	2.021037	-0.956049
H	3.697297	2.943725	2.979401
H	2.028736	2.439373	2.768190
H	3.290383	1.230432	3.040472
H	3.749579	4.206696	0.806628
H	3.098068	3.474788	-0.662866
H	2.026088	3.859441	0.692905
H	-0.217484	0.413342	0.702264
H	-4.624379	1.565930	-1.238386
H	-1.518831	-2.727569	-1.889593
H	-4.647527	-2.941396	1.790445
H	-5.391327	-1.537618	2.540597
H	-6.142879	-2.331378	1.130235
H	0.818701	-3.374160	-2.292701
H	5.716780	0.214351	-1.984063
H	6.443497	0.090856	-0.379366
H	6.523506	2.632546	-2.150337
H	8.784208	2.827290	-1.263608
H	8.535722	1.308609	-0.246680

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	1.726064
F2	C29	1.327210
F3	C29	1.333857
F4	C29	1.332179
O5	C25	1.322773
O5	C13	1.444102
O6	C30	1.439632
O6	C23	1.319914
O7	C16	1.211736
O8	C21	1.215820
O9	C23	1.204687
O10	C25	1.204568
N11	C21	1.388025
N11	C16	1.382262
N11	C14	1.428305
N12	C27	1.467563
N12	C16	1.380633
N12	C15	1.373197
C13	C17	1.517717
C13	C18	1.523751
C13	C23	1.529767
C14	C24	1.384656
C14	C20	1.381700
C15	C29	1.516050
C15	C22	1.341049
C17	H34	1.089768
C17	H33	1.088708
C17	H35	1.087938
C18	H38	1.089995
C18	H37	1.089283
C18	H36	1.089207
C19	C26	1.393242
C19	C20	1.390715
C19	C25	1.485886
C20	H39	1.082193
C21	C22	1.439384
C22	H40	1.077716
C24	C28	1.383587
C24	H41	1.081756
C26	C28	1.385590
C27	H42	1.082305
C27	H43	1.086326
C27	H44	1.084592
C28	H45	1.080905
C30	C31	1.491511
C30	H47	1.091274
C30	H46	1.089846
C31	H48	1.085503
C31	C32	1.325980
C32	H49	1.082037
C32	H50	1.083624

Solvation input


CPCM Dielectric	-0.06001076Eh
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	-2093.80587157	Eh
Nuclear Repulsion	3484.59798727	Eh
Electronic Energy	-5578.40385884	Eh
One Electron Energy	-9806.76848414	Eh
Two Electron Energy	4228.36462530	Eh
Potential Energy	-4180.63639886	Eh
Kinetic Energy	2086.83052729	Eh
Virial Ratio	2.00334255
Dispersion correction	-0.027449865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.21346	-48.37169	-3.15822
y	15.50239	-15.24851	0.25388
z	5.35939	-5.84311	-0.48372
μ [Debye]			8.14678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80587157	Eh
Final Single Point Energy	-2093.83332143
CPCM Dielectric	-0.06001076	Eh
Nuclear Repulsion	3484.59798727	Eh
Dispersion correction	-0.027449865	Eh

Report data

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