butafenacil_CONF16_octanol

Title:	butafenacil_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364946
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_CONF16_octanol
Cl	3.451793	-3.199641	-0.446045
F	-6.569206	0.358211	0.670735
F	-5.822526	2.104876	-0.353537
F	-6.539796	0.423064	-1.468857
O	3.864376	-0.353401	-0.000290
O	3.535257	1.996981	1.134146
O	-1.731959	-0.240606	1.760734
O	-2.246394	-1.567031	-2.531855
O	5.018870	2.957067	-0.236725
O	2.661512	0.902373	-1.400520
N	-1.987307	-0.879232	-0.388499
N	-3.680146	0.312094	0.725237
C	4.982252	0.554273	-0.041050
C	-0.667450	-1.422357	-0.367869
C	-4.466553	0.177573	-0.392532
C	-2.425986	-0.266793	0.769298
C	5.716416	0.455611	-1.366972
C	5.883206	0.121566	1.110328
C	1.710938	-1.090846	-0.551021
C	0.412969	-0.587301	-0.565165
C	-2.719010	-1.012358	-1.562736
C	-4.044153	-0.448071	-1.501358
C	4.505180	1.979345	0.239300
C	-0.479110	-2.779782	-0.176729
C	2.793280	-0.084205	-0.719575
C	1.893008	-2.463292	-0.376227
C	-4.117204	0.980976	1.953844
C	0.802063	-3.300872	-0.195487
C	-5.862384	0.770714	-0.381159
C	2.948710	3.245910	1.486659
C	1.667676	3.006713	2.206501
C	1.080351	1.839038	2.433499
H	5.966487	-0.586751	-1.565738
H	5.140316	0.838711	-2.206901
H	6.651207	1.012356	-1.319403
H	6.259848	-0.886064	0.931976
H	6.739462	0.791128	1.184365
H	5.357918	0.130645	2.065227
H	0.252767	0.472665	-0.715399
H	-4.662897	-0.548032	-2.378784
H	-1.324957	-3.436507	-0.021910
H	-4.678375	0.302418	2.592959
H	-3.243181	1.321942	2.495221
H	-4.709627	1.860048	1.730910
H	0.951203	-4.364424	-0.070920
H	2.762071	3.849313	0.593275
H	3.638393	3.814950	2.117912
H	1.194989	3.920236	2.553171
H	0.140164	1.797982	2.967220
H	1.499445	0.890740	2.122518

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	1.725368
F2	C29	1.332755
F3	C29	1.335043
F4	C29	1.327718
O5	C13	1.440549
O5	C25	1.317985
O6	C30	1.424123
O6	C23	1.319777
O7	C16	1.210498
O8	C21	1.212526
O9	C23	1.202671
O10	C25	1.205979
N11	C14	1.427387
N11	C21	1.389944
N11	C16	1.381309
N12	C27	1.465571
N12	C15	1.373295
N12	C16	1.382016
C13	C18	1.524672
C13	C17	1.518815
C13	C23	1.528733
C14	C24	1.383694
C14	C20	1.379692
C15	C29	1.516671
C15	C22	1.341398
C17	H34	1.088181
C17	H33	1.090212
C17	H35	1.089065
C18	H37	1.089481
C18	H36	1.090407
C18	H38	1.089882
C19	C25	1.487683
C19	C26	1.395461
C19	C20	1.392293
C20	H39	1.082480
C21	C22	1.441593
C22	H40	1.078292
C24	C28	1.383218
C24	H41	1.081995
C26	C28	1.387216
C27	H43	1.083173
C27	H44	1.083251
C27	H42	1.088036
C28	H45	1.081158
C30	C31	1.488770
C30	H47	1.094509
C30	H46	1.094104
C31	C32	1.326629
C31	H48	1.085420
C32	H50	1.082413
C32	H49	1.081894

Solvation input


CPCM Dielectric	-0.04562993Eh
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	-2093.81655262	Eh
Nuclear Repulsion	3572.47361644	Eh
Electronic Energy	-5666.29016906	Eh
One Electron Energy	-9982.14403489	Eh
Two Electron Energy	4315.85386583	Eh
Potential Energy	-4180.64245664	Eh
Kinetic Energy	2086.82590402	Eh
Virial Ratio	2.00334990
Dispersion correction	-0.029667295	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.12469	-40.85174	-1.72704
y	12.16343	-12.36690	-0.20347
z	14.35353	-12.29599	2.05754
μ [Debye]			6.84756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81655262	Eh
Final Single Point Energy	-2093.84621992
CPCM Dielectric	-0.04562993	Eh
Nuclear Repulsion	3572.47361644	Eh
Dispersion correction	-0.029667295	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License