butafenacil_CONF21_water

Title:	butafenacil_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364729
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_CONF21_water
Cl	3.462872	-3.206774	-0.755631
F	-5.757150	2.159008	-0.418591
F	-6.717298	0.247990	-0.432339
F	-5.993660	1.088070	1.421481
O	3.892944	-0.420933	0.031782
O	3.456722	2.158717	-0.150279
O	-2.534833	-2.421135	1.147958
O	-1.318974	0.790770	-1.802552
O	4.818688	2.596189	1.569034
O	2.595288	0.141241	1.760065
N	-1.935694	-0.828038	-0.338373
N	-4.109664	-0.895008	0.554570
C	4.957185	0.449814	0.467267
C	-0.633310	-1.408068	-0.422257
C	-4.377983	0.287982	-0.088166
C	-2.843968	-1.443891	0.501355
C	5.908149	0.533397	-0.720454
C	5.665617	-0.113432	1.685966
C	1.716271	-1.284957	0.090161
C	0.423356	-0.783379	0.208778
C	-2.176178	0.323336	-1.077411
C	-3.483185	0.893777	-0.882919
C	4.394249	1.849775	0.723453
C	-0.427937	-2.563476	-1.156013
C	2.779963	-0.471360	0.735850
C	1.913743	-2.459676	-0.635183
C	-5.072087	-1.607983	1.400853
C	0.844654	-3.099443	-1.244223
C	-5.726482	0.947732	0.122996
C	2.763850	3.413532	-0.010315
C	1.572359	3.346776	-0.902001
C	1.329421	4.225213	-1.865116
H	6.725905	1.215648	-0.492162
H	6.337092	-0.447665	-0.924505
H	5.406736	0.887504	-1.620471
H	6.563114	0.466295	1.895419
H	5.047667	-0.115049	2.581175
H	5.978903	-1.136429	1.479241
H	0.250963	0.119257	0.780472
H	-3.697441	1.820724	-1.390173
H	-1.253170	-3.052151	-1.656418
H	-6.081331	-1.485910	1.029304
H	-4.854832	-2.668765	1.360657
H	-5.012015	-1.275898	2.434555
H	1.005447	-4.015048	-1.795775
H	3.427034	4.236244	-0.283670
H	2.459410	3.543682	1.031086
H	0.870863	2.539960	-0.709812
H	0.434743	4.161179	-2.470117
H	2.009574	5.040616	-2.080700

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	1.724083
F2	C29	1.327195
F3	C29	1.334074
F4	C29	1.333095
O5	C25	1.317946
O5	C13	1.442379
O6	C23	1.318260
O6	C30	1.440216
O7	C16	1.211885
O8	C21	1.216192
O9	C23	1.205110
O10	C25	1.207643
N11	C14	1.428172
N11	C16	1.381803
N11	C21	1.389126
N12	C27	1.466556
N12	C16	1.380612
N12	C15	1.372796
C13	C17	1.523811
C13	C18	1.518008
C13	C23	1.530496
C14	C20	1.380212
C14	C24	1.384032
C15	C29	1.516017
C15	C22	1.341374
C17	H33	1.089178
C17	H35	1.089421
C17	H34	1.090005
C18	H36	1.088786
C18	H38	1.089682
C18	H37	1.087779
C19	C25	1.486706
C19	C26	1.394663
C19	C20	1.391862
C20	H39	1.082269
C21	C22	1.439270
C22	H40	1.078166
C24	C28	1.383665
C24	H41	1.081766
C26	C28	1.386789
C27	H44	1.087395
C27	H42	1.082370
C27	H43	1.083547
C28	H45	1.080924
C30	H46	1.091509
C30	H47	1.092767
C30	C31	1.489702
C31	C32	1.325994
C31	H48	1.086271
C32	H50	1.083497
C32	H49	1.081931

Solvation input


CPCM Dielectric	-0.05608608Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80605382	Eh
Nuclear Repulsion	3551.86171930	Eh
Electronic Energy	-5645.66777312	Eh
One Electron Energy	-9941.11114602	Eh
Two Electron Energy	4295.44337290	Eh
Potential Energy	-4180.62287765	Eh
Kinetic Energy	2086.81682383	Eh
Virial Ratio	2.00334923
Dispersion correction	-0.028415325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.57099	-38.87463	-2.30364
y	10.42106	-11.07866	-0.65760
z	0.00717	-1.20216	-1.19499
μ [Debye]			6.80480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80605382	Eh
Final Single Point Energy	-2093.83446914
CPCM Dielectric	-0.05608608	Eh
Nuclear Repulsion	3551.8617193	Eh
Dispersion correction	-0.028415325	Eh

Report data

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