butafenacil_CONF133_octanol

Title:	butafenacil_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364957
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_CONF133_octanol
Cl	3.320119	-3.187297	-0.403613
F	-6.071364	1.791507	0.126119
F	-6.909308	-0.092258	-0.512177
F	-6.617313	0.305652	1.570580
O	3.635681	-0.348549	0.249468
O	4.999842	2.907154	0.077771
O	-2.272055	-0.915132	-2.105238
O	-2.147806	-1.419584	2.389039
O	3.423314	2.094454	1.442533
O	2.310194	0.886329	-1.060390
N	-2.197366	-1.126571	0.142085
N	-4.060913	-0.165386	-0.923564
C	4.743342	0.561726	0.130875
C	-0.862100	-1.620155	0.030735
C	-4.687566	-0.104615	0.295863
C	-2.813787	-0.749843	-1.036636
C	5.331463	0.535619	-1.272926
C	5.766542	0.057271	1.144498
C	1.489275	-1.163330	-0.223607
C	0.174392	-0.721047	-0.115610
C	-2.763298	-1.055964	1.409214
C	-4.104724	-0.525913	1.428689
C	4.277192	1.937231	0.611447
C	-0.611271	-2.980705	0.061615
C	2.519281	-0.103608	-0.405934
C	1.735122	-2.536104	-0.195628
C	-4.655442	0.295651	-2.181525
C	0.689321	-3.437230	-0.056840
C	-6.085270	0.477899	0.366798
C	4.795234	4.240000	0.547396
C	3.653484	4.938995	-0.109108
C	2.917410	4.493397	-1.117228
H	5.523234	-0.498601	-1.560635
H	4.688818	0.987230	-2.025299
H	6.287173	1.056866	-1.289961
H	6.635164	0.714430	1.161181
H	5.349923	0.014065	2.151015
H	6.105839	-0.940995	0.865906
H	-0.036248	0.340449	-0.137155
H	-4.600517	-0.476609	2.385049
H	-1.423760	-3.687733	0.165191
H	-5.292554	1.156631	-2.023246
H	-3.861396	0.616016	-2.846316
H	-5.218401	-0.499935	-2.665911
H	0.888587	-4.499887	-0.050866
H	5.726318	4.765762	0.326439
H	4.675853	4.251370	1.633621
H	3.457766	5.922666	0.306992
H	2.117433	5.100305	-1.520531
H	3.067727	3.528492	-1.583674

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	1.726130
F2	C29	1.335547
F3	C29	1.332935
F4	C29	1.327339
O5	C13	1.438603
O5	C25	1.317534
O6	C30	1.427897
O6	C23	1.322038
O7	C16	1.209423
O8	C21	1.212892
O9	C23	1.201886
O10	C25	1.204992
N11	C14	1.427921
N11	C21	1.389561
N11	C16	1.382491
N12	C27	1.465771
N12	C15	1.372366
N12	C16	1.381918
C13	C18	1.526055
C13	C17	1.522243
C13	C23	1.529791
C14	C24	1.383823
C14	C20	1.379901
C15	C22	1.341824
C15	C29	1.515893
C17	H35	1.088747
C17	H34	1.087663
C17	H33	1.090488
C18	H36	1.089330
C18	H38	1.090537
C18	H37	1.090190
C19	C26	1.394895
C19	C20	1.391472
C19	C25	1.489015
C20	H39	1.082408
C21	C22	1.442483
C22	H40	1.078363
C24	H41	1.082014
C24	C28	1.383469
C26	C28	1.387440
C27	H43	1.084016
C27	H42	1.082705
C27	H44	1.088352
C28	H45	1.081195
C30	H47	1.092825
C30	H46	1.091863
C30	C31	1.491035
C31	H48	1.085842
C31	C32	1.325394
C32	H50	1.082224
C32	H49	1.082106

Solvation input


CPCM Dielectric	-0.04819012Eh
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	-2093.81535364	Eh
Nuclear Repulsion	3490.97161583	Eh
Electronic Energy	-5584.78696946	Eh
One Electron Energy	-9820.25124455	Eh
Two Electron Energy	4235.46427509	Eh
Potential Energy	-4180.62901299	Eh
Kinetic Energy	2086.81365935	Eh
Virial Ratio	2.00335521
Dispersion correction	-0.027762126	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.08252	-46.27991	-0.19739
y	19.02453	-18.60424	0.42029
z	-6.78775	6.05513	-0.73262
μ [Debye]			2.20469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.81535364	Eh
Final Single Point Energy	-2093.84311576
CPCM Dielectric	-0.04819012	Eh
Nuclear Repulsion	3490.97161583	Eh
Dispersion correction	-0.027762126	Eh

Report data

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