butafenacil_CONF185_water

Title:	butafenacil_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364741
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_CONF185_water
Cl	3.326635	-3.192653	-0.587072
F	-6.402567	0.845017	1.188748
F	-6.226894	1.612697	-0.798996
F	-6.951976	-0.382222	-0.501123
O	3.713351	-0.379715	0.014666
O	3.416023	2.204647	-0.371986
O	-2.545667	-2.286974	1.464871
O	-1.670811	0.482289	-2.002069
O	4.784271	2.700078	1.329245
O	2.397626	0.324244	1.676391
N	-2.131867	-0.939417	-0.298122
N	-4.268085	-1.027222	0.677138
C	4.806194	0.467917	0.418424
C	-0.805814	-1.464255	-0.363010
C	-4.653293	-0.002713	-0.152088
C	-2.960225	-1.468084	0.673221
C	5.795615	0.402527	-0.739381
C	5.449201	-0.029805	1.700925
C	1.542430	-1.243367	0.120616
C	0.237210	-0.766270	0.210148
C	-2.475161	0.067442	-1.190011
C	-3.824108	0.549413	-1.050829
C	4.323434	1.913594	0.541262
C	-0.574164	-2.661263	-1.017778
C	2.592726	-0.369092	0.706975
C	1.765121	-2.463583	-0.518749
C	-5.155040	-1.656550	1.662173
C	0.710887	-3.168447	-1.079764
C	-6.073064	0.521103	-0.059987
C	2.935056	3.560185	-0.451094
C	3.914138	4.436904	-1.155717
C	4.385479	5.565181	-0.642783
H	6.642493	1.058131	-0.541753
H	6.175214	-0.613709	-0.845818
H	5.339886	0.704484	-1.681872
H	6.378273	0.508252	1.882198
H	4.815130	0.088375	2.576626
H	5.699484	-1.084967	1.593136
H	0.043075	0.171077	0.714915
H	-4.131054	1.353654	-1.699740
H	-1.390265	-3.206715	-1.472429
H	-6.153732	-1.779426	1.260203
H	-4.783164	-2.650423	1.879936
H	-5.187644	-1.086760	2.587852
H	0.891191	-4.115704	-1.568245
H	2.689945	3.939595	0.541933
H	2.010196	3.479341	-1.021636
H	4.210013	4.123453	-2.152051
H	5.061912	6.198622	-1.201436
H	4.105559	5.903646	0.347806

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	1.724685
F2	C29	1.331477
F3	C29	1.327168
F4	C29	1.335321
O5	C25	1.317272
O5	C13	1.440766
O6	C30	1.440511
O6	C23	1.319897
O7	C16	1.212085
O8	C21	1.215942
O9	C23	1.204925
O10	C25	1.207703
N11	C21	1.388194
N11	C16	1.381728
N11	C14	1.427614
N12	C15	1.373179
N12	C16	1.380171
N12	C27	1.467323
C13	C17	1.524383
C13	C18	1.518550
C13	C23	1.529094
C14	C24	1.383911
C14	C20	1.379707
C15	C29	1.516119
C15	C22	1.341688
C17	H33	1.089071
C17	H35	1.089567
C17	H34	1.090027
C18	H36	1.088825
C18	H38	1.089783
C18	H37	1.087596
C19	C26	1.395459
C19	C20	1.392565
C19	C25	1.487042
C20	H39	1.082173
C21	C22	1.439210
C22	H40	1.078010
C24	C28	1.382908
C24	H41	1.081779
C26	C28	1.386716
C27	H43	1.083280
C27	H44	1.087477
C27	H42	1.083542
C28	H45	1.080934
C30	H46	1.090933
C30	C31	1.491218
C30	H47	1.089688
C31	H48	1.085576
C31	C32	1.325999
C32	H49	1.082082
C32	H50	1.083596

Solvation input


CPCM Dielectric	-0.05767494Eh
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	-2093.80551477	Eh
Nuclear Repulsion	3492.94677046	Eh
Electronic Energy	-5586.75228523	Eh
One Electron Energy	-9823.54576494	Eh
Two Electron Energy	4236.79347970	Eh
Potential Energy	-4180.63169865	Eh
Kinetic Energy	2086.82618387	Eh
Virial Ratio	2.00334447
Dispersion correction	-0.027308123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.37119	-46.48735	-2.11616
y	14.94145	-15.72955	-0.78810
z	2.35640	-3.47055	-1.11415
μ [Debye]			6.40037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80551477	Eh
Final Single Point Energy	-2093.8328229
CPCM Dielectric	-0.05767494	Eh
Nuclear Repulsion	3492.94677046	Eh
Dispersion correction	-0.027308123	Eh

Report data

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