butafenacil_CONF604_water

Title:	butafenacil_CONF604_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364653
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_CONF604_water
Cl	3.339958	-2.884206	-0.088432
F	-6.815844	0.103779	-1.610704
F	-6.915252	0.082014	0.528123
F	-6.188008	1.829594	-0.509244
O	2.267319	1.187216	-0.103256
O	4.572365	0.922761	1.138627
O	-2.069798	-0.244071	1.758625
O	-2.439074	-1.800433	-2.471305
O	5.609653	2.240076	-0.346646
O	3.523191	-0.176473	-1.354134
N	-2.250022	-0.983324	-0.366534
N	-4.017453	0.175418	0.661519
C	3.202608	2.277361	-0.227420
C	-0.898377	-1.437919	-0.301233
C	-4.774927	-0.051682	-0.460868
C	-2.741903	-0.343702	0.754879
C	2.753689	3.300004	0.810782
C	3.165340	2.879809	-1.620956
C	1.451559	-0.954124	-0.464639
C	0.126064	-0.533639	-0.500384
C	-2.957421	-1.220450	-1.536667
C	-4.307532	-0.721554	-1.525217
C	4.604710	1.800979	0.150291
C	-0.623385	-2.769733	-0.045062
C	2.531959	0.037396	-0.704147
C	1.722515	-2.298481	-0.210956
C	-4.513608	0.860691	1.860400
C	0.691003	-3.199307	0.004180
C	-6.187695	0.494634	-0.508955
C	5.806341	0.393458	1.622321
C	6.487973	1.283179	2.605244
C	6.035176	2.432073	3.088184
H	1.759579	3.670136	0.559326
H	2.723106	2.877665	1.814665
H	3.436074	4.148754	0.814393
H	3.734846	3.807601	-1.638608
H	3.568134	2.221676	-2.387717
H	2.135483	3.125247	-1.879650
H	-0.109462	0.502927	-0.702432
H	-4.906375	-0.895174	-2.404653
H	-1.425463	-3.475380	0.124521
H	-5.168734	1.681897	1.599599
H	-5.026704	0.167585	2.523475
H	-3.671873	1.290922	2.388973
H	0.910841	-4.235975	0.217332
H	6.475256	0.154162	0.792131
H	5.544286	-0.553043	2.097961
H	7.444051	0.896356	2.943294
H	6.617901	2.990018	3.808843
H	5.087478	2.869505	2.798490

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	1.724589
F2	C29	1.327098
F3	C29	1.332338
F4	C29	1.334960
O5	C25	1.324081
O5	C13	1.441734
O6	C30	1.427171
O6	C23	1.322543
O7	C16	1.212088
O8	C21	1.215982
O9	C23	1.204020
O10	C25	1.204477
N11	C16	1.381532
N11	C14	1.427538
N11	C21	1.387751
N12	C16	1.380300
N12	C27	1.467339
N12	C15	1.372987
C13	C17	1.524857
C13	C18	1.518643
C13	C23	1.528233
C14	C24	1.383825
C14	C20	1.380892
C15	C29	1.515482
C15	C22	1.341650
C17	H35	1.089054
C17	H34	1.089535
C17	H33	1.090175
C18	H36	1.088782
C18	H38	1.089848
C18	H37	1.087798
C19	C26	1.394657
C19	C20	1.391051
C19	C25	1.485847
C20	H39	1.082019
C21	C22	1.439385
C22	H40	1.078037
C24	C28	1.383681
C24	H41	1.081677
C26	C28	1.386286
C27	H44	1.083054
C27	H42	1.082399
C27	H43	1.087811
C28	H45	1.080945
C30	H46	1.092669
C30	C31	1.490759
C30	H47	1.091224
C31	H48	1.085355
C31	C32	1.325976
C32	H50	1.083236
C32	H49	1.081767

Solvation input


CPCM Dielectric	-0.06131293Eh
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	-2093.80699103	Eh
Nuclear Repulsion	3506.27285658	Eh
Electronic Energy	-5600.07984761	Eh
One Electron Energy	-9849.66471678	Eh
Two Electron Energy	4249.58486917	Eh
Potential Energy	-4180.62297206	Eh
Kinetic Energy	2086.81598103	Eh
Virial Ratio	2.00335008
Dispersion correction	-0.027843589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.32747	-44.45343	-3.12597
y	21.77355	-20.91150	0.86205
z	14.32599	-12.29285	2.03315
μ [Debye]			9.72831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80699103	Eh
Final Single Point Energy	-2093.83483462
CPCM Dielectric	-0.06131293	Eh
Nuclear Repulsion	3506.27285658	Eh
Dispersion correction	-0.027843589	Eh

Report data

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