butafenacil_CONF97_octanol

Title:	butafenacil_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364771
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_CONF97_octanol
Cl	3.369530	-2.506784	-1.408140
F	-6.632042	1.093147	-0.743293
F	-6.890774	-0.694237	0.408034
F	-6.376765	1.163785	1.379588
O	3.837753	-0.470388	0.444579
O	4.243821	2.039457	-0.245451
O	-2.168152	-1.793874	1.659094
O	-2.073567	0.497789	-2.239054
O	5.098033	2.533448	1.760722
O	2.294737	0.763234	1.468754
N	-2.131617	-0.649800	-0.283713
N	-4.054030	-0.661184	1.069593
C	4.922920	0.222306	1.090550
C	-0.794471	-1.097392	-0.504591
C	-4.692859	0.083891	0.108705
C	-2.752250	-1.083976	0.872678
C	6.168549	-0.190621	0.313322
C	5.037404	-0.184379	2.549234
C	1.575180	-0.878941	-0.076590
C	0.254522	-0.482566	0.141877
C	-2.705347	0.154215	-1.262101
C	-4.081263	0.500345	-1.009804
C	4.745218	1.732784	0.935752
C	-0.558651	-2.132090	-1.392992
C	2.596211	-0.113666	0.694641
C	1.804162	-1.913995	-0.991253
C	-4.700957	-1.088321	2.313957
C	0.739992	-2.532976	-1.635038
C	-6.160396	0.416098	0.296938
C	3.887794	3.391400	-0.517639
C	2.873116	3.422535	-1.606521
C	2.343784	2.378884	-2.230395
H	7.040784	0.331375	0.705893
H	6.341547	-1.261465	0.423760
H	6.081272	0.038048	-0.748739
H	4.195713	0.146744	3.154060
H	5.108438	-1.270256	2.619047
H	5.946340	0.230685	2.982219
H	0.053379	0.327693	0.829279
H	-4.588194	1.084730	-1.760572
H	-1.378680	-2.623248	-1.900220
H	-5.152579	-0.244941	2.825191
H	-5.442049	-1.861893	2.128773
H	-3.944927	-1.497552	2.971720
H	0.928970	-3.333930	-2.335871
H	4.778277	3.958411	-0.804105
H	3.479496	3.870116	0.376579
H	2.555634	4.425186	-1.872956
H	1.599405	2.524379	-3.001644
H	2.621717	1.354388	-2.020555

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	1.724984
F2	C29	1.327752
F3	C29	1.333656
F4	C29	1.333410
O5	C25	1.315754
O5	C13	1.440379
O6	C30	1.424286
O6	C23	1.319351
O7	C16	1.209783
O8	C21	1.213106
O9	C23	1.202546
O10	C25	1.207928
N11	C21	1.390270
N11	C14	1.427265
N11	C16	1.382365
N12	C15	1.373516
N12	C27	1.466084
N12	C16	1.382809
C13	C18	1.518637
C13	C17	1.525183
C13	C23	1.528753
C14	C24	1.384004
C14	C20	1.377069
C15	C29	1.516396
C15	C22	1.341099
C17	H33	1.089672
C17	H35	1.089899
C17	H34	1.090336
C18	H38	1.088999
C18	H37	1.090435
C18	H36	1.088072
C19	C20	1.396058
C19	C25	1.490955
C19	C26	1.400135
C20	H39	1.081434
C21	C22	1.441043
C22	H40	1.078025
C24	C28	1.380496
C24	H41	1.082111
C26	C28	1.389264
C27	H44	1.082453
C27	H43	1.087163
C27	H42	1.084718
C28	H45	1.080929
C30	H47	1.093390
C30	H46	1.093857
C30	C31	1.488692
C31	H48	1.084938
C31	C32	1.326129
C32	H49	1.081709
C32	H50	1.082068

Solvation input


CPCM Dielectric	-0.04480729Eh
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	-2093.81341209	Eh
Nuclear Repulsion	3544.73580623	Eh
Electronic Energy	-5638.54921832	Eh
One Electron Energy	-9926.99860552	Eh
Two Electron Energy	4288.44938720	Eh
Potential Energy	-4180.64770207	Eh
Kinetic Energy	2086.83428998	Eh
Virial Ratio	2.00334436
Dispersion correction	-0.028928067	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.64446	-44.21289	-1.56843
y	7.96560	-8.86356	-0.89796
z	5.03653	-5.34476	-0.30823
μ [Debye]			4.66011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81341209	Eh
Final Single Point Energy	-2093.84234016
CPCM Dielectric	-0.04480729	Eh
Nuclear Repulsion	3544.73580623	Eh
Dispersion correction	-0.028928067	Eh

Report data

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