butafenacil_CONF832_water

Title:	butafenacil_CONF832_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364591
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_CONF832_water
Cl	3.231343	-3.001069	-0.380804
F	-6.990871	-0.021062	0.733070
F	-6.283140	1.755147	-0.269283
F	-6.957594	0.069150	-1.405508
O	2.161712	1.047878	0.197946
O	5.414886	2.308190	-0.147905
O	-2.145286	-0.499442	1.831391
O	-2.601014	-1.770313	-2.486545
O	4.662068	0.764684	1.286057
O	3.394462	-0.138883	-1.242280
N	-2.360670	-1.084277	-0.339359
N	-4.101708	0.016532	0.793500
C	3.069167	2.166820	0.151142
C	-1.008434	-1.541915	-0.334370
C	-4.882419	-0.134349	-0.325735
C	-2.830935	-0.521408	0.831989
C	2.644419	3.067833	1.305204
C	2.947862	2.904097	-1.172399
C	1.341566	-1.034731	-0.431270
C	0.015283	-0.616369	-0.395287
C	-3.093901	-1.243409	-1.508028
C	-4.440147	-0.738598	-1.438702
C	4.468827	1.641804	0.481648
C	-0.730834	-2.896807	-0.286476
C	2.417781	-0.016370	-0.548040
C	1.614125	-2.402462	-0.393026
C	-4.566578	0.642968	2.036304
C	0.584150	-3.326464	-0.311228
C	-6.292617	0.421016	-0.311855
C	6.787334	1.990493	0.163212
C	7.199665	2.585590	1.467614
C	7.677919	1.869023	2.475751
H	2.649078	2.535696	2.256022
H	3.323355	3.916113	1.383398
H	1.641809	3.456269	1.125876
H	3.325984	2.339911	-2.022072
H	1.898438	3.137884	-1.353263
H	3.484997	3.850084	-1.126458
H	-0.222139	0.438378	-0.439694
H	-5.056480	-0.853087	-2.315854
H	-1.531093	-3.622051	-0.224353
H	-3.709003	1.028212	2.574237
H	-5.209125	1.489905	1.829694
H	-5.083400	-0.075445	2.668905
H	0.804924	-4.383592	-0.263809
H	7.351642	2.431137	-0.657801
H	6.941818	0.910836	0.141862
H	7.117807	3.664505	1.553454
H	8.005514	2.336983	3.394825
H	7.771991	0.791132	2.416039

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	1.724492
F2	C29	1.332239
F3	C29	1.334844
F4	C29	1.327434
O5	C25	1.324647
O5	C13	1.441422
O6	C30	1.442685
O6	C23	1.317359
O7	C16	1.212189
O8	C21	1.215755
O9	C23	1.205718
O10	C25	1.204527
N11	C16	1.382037
N11	C14	1.427585
N11	C21	1.388790
N12	C16	1.380480
N12	C27	1.467340
N12	C15	1.372939
C13	C23	1.530988
C13	C18	1.519886
C13	C17	1.524498
C14	C24	1.383867
C14	C20	1.381428
C15	C29	1.515679
C15	C22	1.341423
C17	H35	1.090077
C17	H34	1.089333
C17	H33	1.089608
C18	H36	1.087762
C18	H37	1.090256
C18	H38	1.088814
C19	C26	1.395148
C19	C20	1.391168
C19	C25	1.486248
C20	H39	1.082050
C21	C22	1.439451
C22	H40	1.078133
C24	C28	1.383619
C24	H41	1.081782
C26	C28	1.386117
C27	H42	1.083153
C27	H43	1.082985
C27	H44	1.087845
C28	H45	1.080976
C30	H47	1.090862
C30	H46	1.089345
C30	C31	1.491852
C31	H48	1.085416
C31	C32	1.326098
C32	H49	1.082128
C32	H50	1.083635

Solvation input


CPCM Dielectric	-0.06265407Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80602463	Eh
Nuclear Repulsion	3466.63108012	Eh
Electronic Energy	-5560.43710475	Eh
One Electron Energy	-9771.44133461	Eh
Two Electron Energy	4211.00422986	Eh
Potential Energy	-4180.61724654	Eh
Kinetic Energy	2086.81122191	Eh
Virial Ratio	2.00335191
Dispersion correction	-0.026687805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.89116	-48.05702	-2.16587
y	24.38545	-22.04163	2.34382
z	11.79118	-10.93666	0.85452
μ [Debye]			8.39743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80602463	Eh
Final Single Point Energy	-2093.83271243
CPCM Dielectric	-0.06265407	Eh
Nuclear Repulsion	3466.63108012	Eh
Dispersion correction	-0.026687805	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License