butafenacil_CONF300_octanol

Title:	butafenacil_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364912
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_CONF300_octanol
Cl	3.185041	-3.027382	-0.411542
F	-6.149069	2.159564	-0.331028
F	-6.864158	0.495028	-1.474732
F	-6.858872	0.379101	0.663102
O	2.170813	1.225367	-0.029919
O	4.155082	1.093120	1.735659
O	-2.069051	-0.301770	1.718533
O	-2.529216	-1.349294	-2.660618
O	5.514701	2.189993	0.334517
O	3.656395	-0.199000	-0.889685
N	-2.286992	-0.793903	-0.476704
N	-3.987345	0.338376	0.687972
C	3.129570	2.299848	-0.011710
C	-0.961014	-1.321131	-0.473596
C	-4.772508	0.251802	-0.434009
C	-2.742012	-0.259030	0.714194
C	2.495123	3.381725	0.855042
C	3.390400	2.823221	-1.413332
C	1.418805	-0.928734	-0.484386
C	0.109516	-0.451109	-0.491545
C	-3.011455	-0.859797	-1.661402
C	-4.343913	-0.316259	-1.571423
C	4.416965	1.835604	0.673435
C	-0.754942	-2.689018	-0.453124
C	2.542808	0.043417	-0.502841
C	1.617347	-2.312420	-0.465583
C	-4.399776	0.976659	1.941453
C	0.536547	-3.181739	-0.450044
C	-6.174490	0.826009	-0.389702
C	5.262725	0.566159	2.487319
C	5.857370	-0.621915	1.808560
C	7.136600	-0.707336	1.470710
H	3.187640	4.214346	0.976170
H	1.593178	3.764946	0.376651
H	2.230411	3.010813	1.844895
H	3.997302	3.726536	-1.367877
H	3.903097	2.107309	-2.052453
H	2.443435	3.090773	-1.882857
H	-0.078345	0.613267	-0.521952
H	-4.962699	-0.380892	-2.452188
H	-1.592558	-3.373571	-0.431286
H	-3.523860	1.392244	2.426719
H	-5.074357	1.803035	1.757850
H	-4.865810	0.258756	2.613732
H	0.702490	-4.249755	-0.426661
H	4.823536	0.282873	3.444086
H	6.007765	1.341492	2.673502
H	5.186308	-1.453733	1.618426
H	7.538513	-1.601273	1.011110
H	7.831775	0.105887	1.644379

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	1.723878
F2	C29	1.335087
F3	C29	1.327584
F4	C29	1.332855
O5	C13	1.440158
O5	C25	1.326289
O6	C30	1.438594
O6	C23	1.322189
O7	C16	1.209711
O8	C21	1.212681
O9	C23	1.202282
O10	C25	1.203532
N11	C14	1.426954
N11	C21	1.390215
N11	C16	1.382523
N12	C27	1.465851
N12	C16	1.381461
N12	C15	1.372158
C13	C18	1.518715
C13	C17	1.524546
C13	C23	1.530468
C14	C24	1.383474
C14	C20	1.379600
C15	C29	1.515662
C15	C22	1.341677
C17	H34	1.090514
C17	H33	1.089729
C17	H35	1.089705
C18	H36	1.089208
C18	H37	1.088055
C18	H38	1.090312
C19	C20	1.393705
C19	C26	1.397984
C19	C25	1.486204
C20	H39	1.081255
C21	C22	1.441865
C22	H40	1.078342
C24	C28	1.382291
C24	H41	1.081984
C26	C28	1.387114
C27	H42	1.084169
C27	H43	1.082436
C27	H44	1.088362
C28	H45	1.081084
C30	C31	1.491924
C30	H46	1.090202
C30	H47	1.091279
C31	H48	1.085540
C31	C32	1.325846
C32	H49	1.082538
C32	H50	1.083864

Solvation input


CPCM Dielectric	-0.04888737Eh
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	-2093.81523762	Eh
Nuclear Repulsion	3521.22346777	Eh
Electronic Energy	-5615.03870539	Eh
One Electron Energy	-9879.88508774	Eh
Two Electron Energy	4264.84638235	Eh
Potential Energy	-4180.64696233	Eh
Kinetic Energy	2086.83172471	Eh
Virial Ratio	2.00334647
Dispersion correction	-0.027839166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.32240	-45.39234	-3.06994
y	15.21289	-14.24838	0.96451
z	12.30395	-10.56740	1.73655
μ [Debye]			9.29424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81523762	Eh
Final Single Point Energy	-2093.84307679
CPCM Dielectric	-0.04888737	Eh
Nuclear Repulsion	3521.22346777	Eh
Dispersion correction	-0.027839166	Eh

Report data

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