butafenacil_CONF616_octanol

Title:	butafenacil_CONF616_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364846
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_CONF616_octanol
Cl	3.085457	-2.563887	-1.493333
F	-6.588674	0.915580	1.504310
F	-6.798915	1.388520	-0.575327
F	-7.217211	-0.600884	0.095369
O	2.239148	1.262006	0.006718
O	5.543994	2.037951	0.851597
O	-2.477962	-1.935955	1.487780
O	-2.288572	0.658911	-2.214051
O	4.732199	1.444099	-1.147217
O	3.405040	-0.518948	0.692190
N	-2.403460	-0.674437	-0.383796
N	-4.377754	-0.850410	0.880467
C	3.199663	2.187559	0.550854
C	-1.070092	-1.126860	-0.620031
C	-4.960804	0.057917	0.033106
C	-3.051039	-1.199770	0.717668
C	3.113457	2.221962	2.068680
C	2.816258	3.538198	-0.041671
C	1.303226	-0.823551	-0.388419
C	0.001405	-0.389078	-0.157403
C	-2.943088	0.236781	-1.284187
C	-4.308330	0.604593	-1.003684
C	4.574477	1.815892	-0.013393
C	-0.866483	-2.288907	-1.342710
C	2.438228	-0.037059	0.163591
C	1.501255	-1.998609	-1.112072
C	-5.040517	-1.446848	2.044707
C	0.422317	-2.722305	-1.595024
C	-6.404600	0.444821	0.270358
C	6.893366	1.739660	0.445105
C	7.151479	0.270792	0.491813
C	7.573060	-0.433223	-0.549467
H	3.668942	3.073161	2.458211
H	2.072459	2.353343	2.364312
H	3.494747	1.322796	2.546909
H	1.838866	3.848626	0.328656
H	3.541503	4.296285	0.252486
H	2.781219	3.503171	-1.130315
H	-0.177624	0.519480	0.402321
H	-4.773145	1.318023	-1.665338
H	-1.708370	-2.856516	-1.716960
H	-4.846438	-0.865142	2.944466
H	-6.107673	-1.537303	1.891678
H	-4.662217	-2.452881	2.187612
H	0.585123	-3.621903	-2.171729
H	7.511566	2.263781	1.174094
H	7.100857	2.159024	-0.540709
H	6.999725	-0.213501	1.451635
H	7.783581	-1.491427	-0.463481
H	7.733742	0.018431	-1.521322

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	1.724701
F2	C29	1.333467
F3	C29	1.327115
F4	C29	1.335836
O5	C25	1.323560
O5	C13	1.440598
O6	C23	1.318135
O6	C30	1.440492
O7	C16	1.209735
O8	C21	1.212944
O9	C23	1.203604
O10	C25	1.202647
N11	C21	1.390043
N11	C16	1.381505
N11	C14	1.427713
N12	C27	1.466441
N12	C16	1.381567
N12	C15	1.372234
C13	C23	1.531870
C13	C17	1.520661
C13	C18	1.523913
C14	C24	1.383501
C14	C20	1.380744
C15	C29	1.513450
C15	C22	1.341458
C17	H33	1.088503
C17	H34	1.090108
C17	H35	1.087467
C18	H37	1.089589
C18	H36	1.090322
C18	H38	1.089771
C19	C26	1.394149
C19	C20	1.391716
C19	C25	1.487116
C20	H39	1.082044
C21	C22	1.441476
C22	H40	1.078342
C24	C28	1.382932
C24	H41	1.082135
C26	C28	1.386032
C27	H42	1.088859
C27	H43	1.081860
C27	H44	1.084267
C28	H45	1.080912
C30	C31	1.492105
C30	H47	1.091214
C30	H46	1.090091
C31	H48	1.085738
C31	C32	1.325757
C32	H50	1.083657
C32	H49	1.082362

Solvation input


CPCM Dielectric	-0.05180010Eh
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	-2093.81557055	Eh
Nuclear Repulsion	3479.20881083	Eh
Electronic Energy	-5573.02438138	Eh
One Electron Energy	-9796.80491957	Eh
Two Electron Energy	4223.78053818	Eh
Potential Energy	-4180.65158941	Eh
Kinetic Energy	2086.83601885	Eh
Virial Ratio	2.00334456
Dispersion correction	-0.027133339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.35125	-48.48287	-2.13162
y	13.17323	-12.29819	0.87504
z	10.35103	-8.71766	1.63336
μ [Debye]			7.17912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81557055	Eh
Final Single Point Energy	-2093.84270389
CPCM Dielectric	-0.0518001	Eh
Nuclear Repulsion	3479.20881083	Eh
Dispersion correction	-0.027133339	Eh

Report data

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