butafenacil_CONF491_octanol

Title:	butafenacil_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364871
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_CONF491_octanol
Cl	3.422326	-3.284246	-1.581153
F	-5.497082	1.827885	1.426670
F	-5.973188	1.666852	-0.654892
F	-6.437721	0.040830	0.657611
O	2.830631	-0.139887	1.276928
O	3.296287	2.183943	0.111312
O	-2.018128	-2.044240	1.431661
O	-1.550223	0.522626	-2.263236
O	5.407274	2.214104	0.843836
O	4.088153	-0.567789	-0.521284
N	-1.800849	-0.775560	-0.423637
N	-3.643747	-0.514266	1.011741
C	3.832587	0.704952	1.871274
C	-0.541750	-1.393609	-0.685419
C	-4.168913	0.385052	0.118737
C	-2.464157	-1.172298	0.721499
C	4.997243	-0.117016	2.394845
C	3.115762	1.418323	3.013083
C	1.850185	-1.380723	-0.421409
C	0.598662	-0.841637	-0.139684
C	-2.230598	0.201889	-1.310507
C	-3.523660	0.754172	-0.998028
C	4.292301	1.764165	0.868962
C	-0.465130	-2.508888	-1.499573
C	3.055772	-0.676352	0.086471
C	1.921016	-2.509731	-1.238102
C	-4.281399	-0.898316	2.274389
C	0.769662	-3.074877	-1.765088
C	-5.533032	0.983335	0.394429
C	3.564598	3.178992	-0.873579
C	2.362119	3.372524	-1.728668
C	1.214436	2.711607	-1.661092
H	5.572722	-0.595102	1.605056
H	5.673572	0.515050	2.967912
H	4.623009	-0.889190	3.067261
H	3.798781	2.107097	3.509329
H	2.252687	1.984568	2.662873
H	2.776253	0.692459	3.752543
H	0.512135	0.034473	0.488654
H	-3.938044	1.466395	-1.693153
H	-1.360697	-2.940853	-1.926466
H	-3.509523	-1.123897	3.001914
H	-4.864393	-0.082971	2.683107
H	-4.910085	-1.777310	2.147195
H	0.834447	-3.955607	-2.388694
H	4.415275	2.880195	-1.493682
H	3.837714	4.121360	-0.388644
H	2.493824	4.144126	-2.480360
H	0.409803	2.939764	-2.347259
H	1.021089	1.934348	-0.934306

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	1.723801
F2	C29	1.334196
F3	C29	1.327406
F4	C29	1.332682
O5	C25	1.325017
O5	C13	1.439068
O6	C23	1.319959
O6	C30	1.425526
O7	C16	1.209775
O8	C21	1.213868
O9	C23	1.202598
O10	C25	1.202898
N11	C14	1.426830
N11	C16	1.381563
N11	C21	1.388031
N12	C15	1.371870
N12	C27	1.465733
N12	C16	1.381550
C13	C18	1.525275
C13	C17	1.518612
C13	C23	1.529019
C14	C20	1.379507
C14	C24	1.382955
C15	C29	1.514850
C15	C22	1.341553
C17	H33	1.087892
C17	H35	1.090159
C17	H34	1.088731
C18	H36	1.089580
C18	H37	1.090036
C18	H38	1.090388
C19	C25	1.485773
C19	C26	1.395229
C19	C20	1.391507
C20	H39	1.081603
C21	C22	1.440371
C22	H40	1.078042
C24	C28	1.384035
C24	H41	1.082068
C26	C28	1.386622
C27	H42	1.084422
C27	H44	1.088143
C27	H43	1.082460
C28	H45	1.081095
C30	H47	1.094446
C30	H46	1.094285
C30	C31	1.488149
C31	H48	1.085245
C31	C32	1.326105
C32	H50	1.081542
C32	H49	1.081811

Solvation input


CPCM Dielectric	-0.04809477Eh
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	-2093.81663030	Eh
Nuclear Repulsion	3584.61623101	Eh
Electronic Energy	-5678.43286131	Eh
One Electron Energy	-10006.23645559	Eh
Two Electron Energy	4327.80359428	Eh
Potential Energy	-4180.66255161	Eh
Kinetic Energy	2086.84592132	Eh
Virial Ratio	2.00334031
Dispersion correction	-0.029244997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.08442	-33.37990	-3.29548
y	12.18203	-11.78568	0.39635
z	12.32363	-10.75268	1.57095
μ [Debye]			9.33402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.8166303	Eh
Final Single Point Energy	-2093.84587529
CPCM Dielectric	-0.04809477	Eh
Nuclear Repulsion	3584.61623101	Eh
Dispersion correction	-0.029244997	Eh

Report data

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