butafenacil_CONF678_octanol

Title:	butafenacil_CONF678_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364828
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_CONF678_octanol
Cl	3.286458	-3.211369	-1.655925
F	-6.550148	0.861704	-0.641686
F	-6.630524	-0.629818	0.893695
F	-5.977675	1.374091	1.354996
O	2.588412	0.063084	1.091052
O	3.513277	2.266258	-0.095425
O	-1.800473	-1.622792	1.655908
O	-2.243471	-0.168504	-2.607697
O	5.523716	1.985168	0.846180
O	3.940315	-0.564625	-0.570404
N	-2.025199	-0.897411	-0.470490
N	-3.734973	-0.556358	1.110751
C	3.635723	0.798010	1.752117
C	-0.730771	-1.424887	-0.765660
C	-4.503472	-0.006767	0.113643
C	-2.480817	-1.063836	0.826509
C	4.606118	-0.153309	2.431869
C	2.922041	1.668230	2.781057
C	1.667717	-1.298223	-0.553390
C	0.397753	-0.789457	-0.286686
C	-2.731040	-0.291123	-1.504227
C	-4.058668	0.141235	-1.142603
C	4.351329	1.724467	0.768819
C	-0.617929	-2.575946	-1.526155
C	2.862143	-0.578457	-0.036054
C	1.770928	-2.461346	-1.320086
C	-4.177377	-0.636967	2.506082
C	0.634405	-3.092036	-1.802912
C	-5.926016	0.407051	0.438277
C	4.045448	3.157826	-1.092964
C	4.207202	4.542240	-0.560263
C	3.576178	5.589602	-1.074347
H	4.053429	-0.834107	3.079617
H	5.190325	-0.743702	1.728549
H	5.299748	0.403500	3.059953
H	3.645153	2.291597	3.306482
H	2.179842	2.320306	2.320512
H	2.422255	1.040899	3.519786
H	0.288716	0.117311	0.292662
H	-4.666931	0.567694	-1.924205
H	-1.500330	-3.081197	-1.896297
H	-4.442590	0.346107	2.882619
H	-5.009653	-1.326053	2.620667
H	-3.356408	-1.005582	3.107207
H	0.724733	-3.996118	-2.388752
H	3.321570	3.135439	-1.906480
H	4.991490	2.763954	-1.471033
H	4.897032	4.677967	0.266349
H	3.737797	6.588627	-0.689994
H	2.884758	5.493183	-1.903669

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	1.723993
F2	C29	1.327618
F3	C29	1.333730
F4	C29	1.333495
O5	C13	1.440133
O5	C25	1.325470
O6	C30	1.439855
O6	C23	1.320146
O7	C16	1.209629
O8	C21	1.212603
O9	C23	1.203512
O10	C25	1.203402
N11	C16	1.384735
N11	C14	1.428601
N11	C21	1.390830
N12	C27	1.466004
N12	C15	1.373632
N12	C16	1.382474
C13	C18	1.524907
C13	C17	1.519453
C13	C23	1.528820
C14	C24	1.384205
C14	C20	1.380853
C15	C22	1.340861
C15	C29	1.516662
C17	H33	1.090197
C17	H35	1.088875
C17	H34	1.088357
C18	H38	1.090436
C18	H36	1.089747
C18	H37	1.090029
C19	C26	1.396900
C19	C20	1.393837
C19	C25	1.487398
C20	H39	1.081555
C21	C22	1.442325
C22	H40	1.078310
C24	C28	1.382492
C24	H41	1.082088
C26	C28	1.386570
C27	H42	1.085612
C27	H44	1.082228
C27	H43	1.086578
C28	H45	1.081079
C30	H47	1.092276
C30	H46	1.089178
C30	C31	1.492158
C31	H48	1.085161
C31	C32	1.326439
C32	H49	1.082543
C32	H50	1.084036

Solvation input


CPCM Dielectric	-0.04575258Eh
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	-2093.81483907	Eh
Nuclear Repulsion	3498.12547560	Eh
Electronic Energy	-5591.94031467	Eh
One Electron Energy	-9833.38743524	Eh
Two Electron Energy	4241.44712057	Eh
Potential Energy	-4180.62924753	Eh
Kinetic Energy	2086.81440846	Eh
Virial Ratio	2.00335460
Dispersion correction	-0.026610581	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.76182	-39.99939	-3.23757
y	20.70191	-20.06942	0.63249
z	13.89484	-12.36339	1.53145
μ [Debye]			9.24435

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81483907	Eh
Final Single Point Energy	-2093.84144965
CPCM Dielectric	-0.04575258	Eh
Nuclear Repulsion	3498.1254756	Eh
Dispersion correction	-0.026610581	Eh

Report data

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