butafenacil_CONF5_octanol

Title:	butafenacil_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364869
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_CONF5_octanol
Cl	3.504991	-3.284997	-0.656898
F	-6.390317	0.335242	0.965276
F	-5.740251	2.085069	-0.115441
F	-6.537173	0.399684	-1.168176
O	3.874085	-0.461059	0.076553
O	3.276170	1.684854	1.479890
O	-1.419602	-0.069982	1.597831
O	-2.418278	-1.801941	-2.463706
O	4.717569	2.925556	0.295893
O	2.747861	0.864611	-1.323661
N	-1.924724	-0.943838	-0.421675
N	-3.483567	0.374949	0.750661
C	4.918344	0.516858	0.261148
C	-0.612568	-1.503404	-0.481618
C	-4.383438	0.156918	-0.263779
C	-2.228139	-0.201683	0.707196
C	5.791622	0.634573	-0.975098
C	5.729505	0.005666	1.446237
C	1.767729	-1.178715	-0.646723
C	0.474425	-0.666978	-0.639577
C	-2.777056	-1.159935	-1.499677
C	-4.085487	-0.572331	-1.348938
C	4.288703	1.859012	0.649144
C	-0.431009	-2.871307	-0.374945
C	2.852146	-0.163060	-0.701394
C	1.942866	-2.559234	-0.558343
C	-3.759325	1.265680	1.881647
C	0.847109	-3.399703	-0.436701
C	-5.773686	0.752476	-0.141335
C	2.524904	2.830166	1.924844
C	1.470256	3.188047	0.930838
C	0.173985	3.053934	1.181246
H	6.151341	-0.354396	-1.260093
H	5.277064	1.073479	-1.826993
H	6.664552	1.248301	-0.756791
H	5.111189	-0.149111	2.329993
H	6.209126	-0.939757	1.190608
H	6.512624	0.720649	1.696717
H	0.325227	0.401566	-0.728206
H	-4.796480	-0.747455	-2.140461
H	-1.276912	-3.533073	-0.244589
H	-2.916275	1.233249	2.559223
H	-3.877966	2.292014	1.543663
H	-4.634766	0.944037	2.436107
H	0.988140	-4.470184	-0.380166
H	3.197536	3.667501	2.119125
H	2.079971	2.523537	2.870286
H	1.802806	3.578386	-0.025685
H	-0.574763	3.328569	0.449001
H	-0.186973	2.669696	2.128046

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	1.725306
F2	C29	1.333756
F3	C29	1.333264
F4	C29	1.327319
O5	C13	1.442523
O5	C25	1.318470
O6	C23	1.321247
O6	C30	1.440182
O7	C16	1.210086
O8	C21	1.212537
O9	C23	1.202592
O10	C25	1.205902
N11	C16	1.384632
N11	C14	1.427747
N11	C21	1.391135
N12	C27	1.465801
N12	C15	1.373461
N12	C16	1.382206
C13	C18	1.524380
C13	C17	1.518149
C13	C23	1.532438
C14	C20	1.380621
C14	C24	1.384016
C15	C22	1.340951
C15	C29	1.517390
C17	H33	1.090266
C17	H35	1.089186
C17	H34	1.087719
C18	H38	1.089595
C18	H36	1.089631
C18	H37	1.090508
C19	C25	1.486776
C19	C26	1.394388
C19	C20	1.390885
C20	H39	1.082544
C21	C22	1.442218
C22	H40	1.078280
C24	C28	1.384414
C24	H41	1.081887
C26	C28	1.386315
C27	H42	1.082079
C27	H43	1.087047
C27	H44	1.085024
C28	H45	1.081210
C30	H46	1.091471
C30	C31	1.492786
C30	H47	1.088966
C31	H48	1.085307
C31	C32	1.327030
C32	H50	1.083679
C32	H49	1.082696

Solvation input


CPCM Dielectric	-0.04480341Eh
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	-2093.81415107	Eh
Nuclear Repulsion	3594.56421620	Eh
Electronic Energy	-5688.37836727	Eh
One Electron Energy	-10026.47667451	Eh
Two Electron Energy	4338.09830723	Eh
Potential Energy	-4180.64131556	Eh
Kinetic Energy	2086.82716449	Eh
Virial Ratio	2.00334814
Dispersion correction	-0.030035775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.23590	-39.01711	-1.78121
y	14.68656	-14.93034	-0.24378
z	12.58591	-10.47711	2.10880
μ [Debye]			7.04366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81415107	Eh
Final Single Point Energy	-2093.84418685
CPCM Dielectric	-0.04480341	Eh
Nuclear Repulsion	3594.5642162	Eh
Dispersion correction	-0.030035775	Eh

Report data

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