butafenacil_CONF563_octanol

Title:	butafenacil_CONF563_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364859
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_CONF563_octanol
Cl	3.481633	-3.563066	-0.850280
F	-5.533609	1.221916	2.283601
F	-5.315674	2.222129	0.404301
F	-6.419231	0.369007	0.531820
O	3.156771	0.058010	1.083843
O	2.665821	2.177126	-0.339879
O	-1.922396	-0.534162	-1.924552
O	-1.561206	-1.553189	2.468479
O	4.830627	2.767214	-0.398003
O	3.892408	-0.475094	-0.964295
N	-1.748140	-1.042747	0.268068
N	-3.622942	0.109135	-0.560786
C	4.082214	1.154035	1.231271
C	-0.486112	-1.656776	0.002981
C	-4.071171	0.243693	0.730042
C	-2.402599	-0.486782	-0.814668
C	5.512389	0.664324	1.380209
C	3.624943	1.878455	2.493245
C	1.905940	-1.477400	-0.122896
C	0.667284	-0.912740	0.159647
C	-2.192544	-1.014551	1.584268
C	-3.420988	-0.284854	1.777680
C	3.926099	2.113348	0.048376
C	-0.422878	-2.979044	-0.399554
C	3.106994	-0.601298	-0.062112
C	1.963963	-2.804738	-0.536746
C	-4.332705	0.632672	-1.731583
C	0.807503	-3.558284	-0.661086
C	-5.347231	1.022348	0.984703
C	2.280773	2.947801	-1.493507
C	1.487518	2.054471	-2.385382
C	0.202867	2.240867	-2.657914
H	5.922466	0.245781	0.464141
H	6.155513	1.485696	1.693284
H	5.555596	-0.097392	2.159070
H	4.244474	2.757877	2.664864
H	2.585246	2.198908	2.426191
H	3.728562	1.221930	3.357851
H	0.599153	0.120700	0.474027
H	-3.777731	-0.180555	2.789888
H	-1.326645	-3.563748	-0.509139
H	-4.042623	0.054866	-2.601432
H	-5.404650	0.516319	-1.621763
H	-4.084187	1.676896	-1.911270
H	0.862789	-4.594803	-0.963678
H	3.164016	3.332414	-2.005275
H	1.690045	3.794820	-1.141205
H	2.023884	1.219997	-2.827090
H	-0.330777	1.582819	-3.330943
H	-0.359260	3.064820	-2.232935

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	1.725308
F2	C29	1.327291
F3	C29	1.333168
F4	C29	1.334594
O5	C25	1.323018
O5	C13	1.442030
O6	C23	1.320269
O6	C30	1.439812
O7	C16	1.210241
O8	C21	1.212661
O9	C23	1.202067
O10	C25	1.202804
N11	C21	1.389486
N11	C16	1.381930
N11	C14	1.428292
N12	C27	1.465817
N12	C15	1.373045
N12	C16	1.381597
C13	C17	1.519013
C13	C23	1.530978
C13	C18	1.525274
C14	C20	1.381469
C14	C24	1.383628
C15	C29	1.516405
C15	C22	1.341509
C17	H33	1.087438
C17	H35	1.090276
C17	H34	1.089163
C18	H38	1.090553
C18	H37	1.090026
C18	H36	1.089337
C19	C25	1.487878
C19	C26	1.391569
C19	C20	1.390302
C20	H39	1.082347
C21	C22	1.441853
C22	H40	1.078290
C24	C28	1.384830
C24	H41	1.081981
C26	C28	1.385890
C27	H44	1.088325
C27	H43	1.083819
C27	H42	1.083810
C28	H45	1.081198
C30	H46	1.090849
C30	H47	1.091108
C30	C31	1.490883
C31	H48	1.085883
C31	C32	1.326403
C32	H50	1.084201
C32	H49	1.082022

Solvation input


CPCM Dielectric	-0.04644207Eh
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	-2093.81449959	Eh
Nuclear Repulsion	3607.83591347	Eh
Electronic Energy	-5701.65041306	Eh
One Electron Energy	-10052.65652715	Eh
Two Electron Energy	4351.00611410	Eh
Potential Energy	-4180.63563355	Eh
Kinetic Energy	2086.82113396	Eh
Virial Ratio	2.00335121
Dispersion correction	-0.029718115	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.67768	-30.94815	-3.27047
y	15.82006	-14.99153	0.82853
z	-5.22565	5.51376	0.28812
μ [Debye]			8.60670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81449959	Eh
Final Single Point Energy	-2093.8442177
CPCM Dielectric	-0.04644207	Eh
Nuclear Repulsion	3607.83591347	Eh
Dispersion correction	-0.029718115	Eh

Report data

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