butafenacil_CONF317_octanol

Title:	butafenacil_CONF317_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364908
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_CONF317_octanol
Cl	3.433195	-3.651613	-1.401355
F	-5.339398	2.321565	-0.192832
F	-6.339943	0.459862	0.155757
F	-5.344452	1.480804	1.775665
O	3.100018	-0.311225	1.132645
O	2.661221	1.841941	-0.195011
O	-2.251534	-2.447150	1.146468
O	-1.092500	0.723723	-1.869481
O	4.687570	2.708400	0.210387
O	4.105714	-0.708109	-0.831081
N	-1.679009	-0.868289	-0.360304
N	-3.724537	-0.746898	0.798365
C	3.954905	0.794204	1.475804
C	-0.451391	-1.558768	-0.594979
C	-3.980077	0.440243	0.157721
C	-2.539025	-1.422062	0.572270
C	5.396814	0.366243	1.695575
C	3.358385	1.355792	2.763061
C	1.946118	-1.605846	-0.411008
C	0.725151	-0.997891	-0.139023
C	-1.898509	0.313273	-1.060323
C	-3.134149	0.977721	-0.733061
C	3.835264	1.882380	0.405492
C	-0.435100	-2.755273	-1.290756
C	3.184095	-0.855290	-0.073170
C	1.955348	-2.816104	-1.099658
C	-4.674779	-1.372691	1.723323
C	0.769864	-3.397011	-1.522124
C	-5.264625	1.179131	0.479244
C	2.330559	2.818194	-1.201738
C	1.680930	4.005794	-0.575908
C	0.393648	4.284647	-0.735598
H	5.956231	1.174117	2.165231
H	5.422554	-0.485686	2.375646
H	5.909340	0.090744	0.777215
H	2.312307	1.637258	2.637370
H	3.424032	0.613025	3.558939
H	3.915062	2.236729	3.080179
H	0.692710	-0.063720	0.404841
H	-3.335918	1.913168	-1.230211
H	-1.354285	-3.195756	-1.653771
H	-5.601417	-1.625442	1.215456
H	-4.240292	-2.291899	2.094023
H	-4.871681	-0.734306	2.579197
H	0.783356	-4.343670	-2.044192
H	1.643564	2.305104	-1.873558
H	3.223918	3.092753	-1.764990
H	2.310521	4.652183	0.027913
H	-0.057337	5.156501	-0.278909
H	-0.256980	3.651997	-1.329502

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	1.724276
F2	C29	1.327566
F3	C29	1.333529
F4	C29	1.333449
O5	C13	1.438945
O5	C25	1.325543
O6	C30	1.440801
O6	C23	1.319324
O7	C16	1.209611
O8	C21	1.213613
O9	C23	1.202830
O10	C25	1.202278
N11	C14	1.427893
N11	C16	1.384192
N11	C21	1.390790
N12	C27	1.466330
N12	C16	1.382897
N12	C15	1.372964
C13	C17	1.520050
C13	C23	1.531016
C13	C18	1.525860
C14	C20	1.380844
C14	C24	1.384195
C15	C29	1.516376
C15	C22	1.340884
C17	H33	1.089121
C17	H35	1.087183
C17	H34	1.090386
C18	H36	1.090551
C18	H38	1.089267
C18	H37	1.090612
C19	C25	1.486626
C19	C26	1.392497
C19	C20	1.390808
C20	H39	1.081442
C21	C22	1.440624
C22	H40	1.078392
C24	C28	1.384665
C24	H41	1.081992
C26	C28	1.386111
C27	H43	1.082193
C27	H44	1.085738
C27	H42	1.086494
C28	H45	1.081157
C30	H47	1.091204
C30	C31	1.491333
C30	H46	1.089296
C31	H48	1.085727
C31	C32	1.326784
C32	H49	1.082627
C32	H50	1.084567

Solvation input


CPCM Dielectric	-0.04372030Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.81283943	Eh
Nuclear Repulsion	3595.59677522	Eh
Electronic Energy	-5689.40961466	Eh
One Electron Energy	-10028.12829811	Eh
Two Electron Energy	4338.71868346	Eh
Potential Energy	-4180.64428206	Eh
Kinetic Energy	2086.83144263	Eh
Virial Ratio	2.00334545
Dispersion correction	-0.029051109	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.08988	-29.68457	-3.59469
y	14.13503	-14.03247	0.10256
z	10.56456	-9.08235	1.48222
μ [Debye]			9.88668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81283943	Eh
Final Single Point Energy	-2093.84189054
CPCM Dielectric	-0.0437203	Eh
Nuclear Repulsion	3595.59677522	Eh
Dispersion correction	-0.029051109	Eh

Report data

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