butafenacil_CONF478_octanol

Title:	butafenacil_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364873
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_CONF478_octanol
Cl	3.406354	-3.920284	0.144614
F	-5.075143	2.496319	-0.355195
F	-5.785086	1.189575	-1.896044
F	-6.206106	0.725186	0.150726
O	3.231205	0.130502	-0.964225
O	2.603390	1.624196	1.043401
O	-1.381111	-0.197205	1.661632
O	-1.933350	-1.669414	-2.583730
O	4.677632	2.451097	1.264167
O	3.993573	-0.985949	0.822697
N	-1.681144	-0.967403	-0.442108
N	-3.279315	0.425214	0.581079
C	4.088681	1.267683	-0.749665
C	-0.448594	-1.680061	-0.334145
C	-3.990018	0.418434	-0.593477
C	-2.070869	-0.238778	0.667929
C	3.607619	2.311885	-1.752959
C	5.551307	0.933572	-0.986014
C	1.951701	-1.650393	-0.196368
C	0.743722	-0.983531	-0.370047
C	-2.366498	-1.027606	-1.650376
C	-3.590767	-0.266503	-1.675479
C	3.847201	1.833114	0.652842
C	-0.455047	-3.055617	-0.184401
C	3.184868	-0.831253	-0.053441
C	1.938265	-3.034088	-0.035690
C	-3.662675	1.196027	1.767965
C	0.743815	-3.736331	-0.054407
C	-5.275805	1.216433	-0.671019
C	2.136160	2.105141	2.317755
C	1.253117	3.286791	2.101456
C	-0.041567	3.284426	2.390938
H	4.170943	3.236032	-1.629256
H	3.769976	1.954497	-2.770373
H	2.548055	2.537742	-1.630026
H	5.969309	0.273009	-0.230244
H	5.661055	0.457883	-1.960926
H	6.144012	1.847000	-1.001431
H	0.728767	0.090378	-0.498431
H	-4.154568	-0.271392	-2.594532
H	-1.388239	-3.602963	-0.163278
H	-3.260029	0.707723	2.647264
H	-3.269159	2.209907	1.719275
H	-4.737854	1.221345	1.891763
H	0.743411	-4.812569	0.048117
H	2.980001	2.346309	2.965302
H	1.585003	1.277055	2.763315
H	1.722508	4.177440	1.694430
H	-0.655874	4.162934	2.240027
H	-0.533213	2.408971	2.799391

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	1.724279
F2	C29	1.333461
F3	C29	1.326942
F4	C29	1.334934
O5	C13	1.440306
O5	C25	1.325386
O6	C23	1.320322
O6	C30	1.439997
O7	C16	1.210347
O8	C21	1.212718
O9	C23	1.202180
O10	C25	1.202311
N11	C14	1.427836
N11	C21	1.390412
N11	C16	1.383822
N12	C15	1.372853
N12	C27	1.466225
N12	C16	1.381582
C13	C18	1.518804
C13	C23	1.531356
C13	C17	1.525902
C14	C20	1.381326
C14	C24	1.383698
C15	C29	1.515277
C15	C22	1.341368
C17	H34	1.090512
C17	H35	1.090321
C17	H33	1.089350
C18	H37	1.090311
C18	H36	1.087317
C18	H38	1.088985
C19	C20	1.390713
C19	C25	1.487320
C19	C26	1.393058
C20	H39	1.081659
C21	C22	1.441784
C22	H40	1.078218
C24	H41	1.082073
C24	C28	1.384753
C26	C28	1.385715
C27	H44	1.082579
C27	H42	1.083389
C27	H43	1.088659
C28	H45	1.081110
C30	H46	1.090663
C30	C31	1.490922
C30	H47	1.089965
C31	H48	1.085934
C31	C32	1.326654
C32	H49	1.082554
C32	H50	1.083961

Solvation input


CPCM Dielectric	-0.04524969Eh
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	-2093.81328058	Eh
Nuclear Repulsion	3608.05000813	Eh
Electronic Energy	-5701.86328872	Eh
One Electron Energy	-10052.79085361	Eh
Two Electron Energy	4350.92756489	Eh
Potential Energy	-4180.63742127	Eh
Kinetic Energy	2086.82414069	Eh
Virial Ratio	2.00334918
Dispersion correction	-0.029473883	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.01509	-31.17000	-3.15492
y	20.28596	-18.95426	1.33170
z	7.65883	-7.70576	-0.04693
μ [Debye]			8.70510

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81328058	Eh
Final Single Point Energy	-2093.84275447
CPCM Dielectric	-0.04524969	Eh
Nuclear Repulsion	3608.05000813	Eh
Dispersion correction	-0.029473883	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License