butafenacil_CONF337_water

Title:	butafenacil_CONF337_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364708
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_CONF337_water
Cl	3.179505	-1.512625	-1.849163
F	-7.283231	0.192670	-0.436732
F	-7.033131	-1.430166	0.939566
F	-6.757110	0.607594	1.597740
O	3.162884	-0.125758	0.781075
O	4.845525	1.483450	-0.507707
O	-2.150183	-1.756949	1.456726
O	-2.852691	0.482039	-2.414490
O	5.168689	2.714235	1.333439
O	2.042247	1.774321	0.412742
N	-2.495411	-0.606815	-0.458779
N	-4.221179	-0.895788	1.109647
C	4.190989	0.524656	1.554641
C	-1.122878	-0.808041	-0.796402
C	-5.088985	-0.323880	0.213789
C	-2.910712	-1.130814	0.750739
C	5.291452	-0.520874	1.698029
C	3.662907	0.934138	2.918521
C	1.194146	-0.260720	-0.461447
C	-0.151282	-0.035246	-0.190730
C	-3.308429	0.049725	-1.373634
C	-4.690170	0.143421	-0.979184
C	4.766115	1.717171	0.790880
C	-0.774815	-1.782201	-1.716141
C	2.175200	0.583169	0.273218
C	1.538311	-1.237389	-1.394295
C	-4.606559	-1.389912	2.435802
C	0.557632	-1.984482	-2.028095
C	-6.554809	-0.237328	0.584730
C	5.402241	2.497348	-1.344907
C	6.892811	2.484067	-1.380729
C	7.696414	1.601450	-0.803266
H	6.139354	-0.097582	2.234476
H	4.921051	-1.369750	2.272950
H	5.639092	-0.881514	0.730496
H	4.483961	1.268811	3.550151
H	2.925049	1.732190	2.872187
H	3.209846	0.070143	3.403932
H	-0.434718	0.729512	0.521042
H	-5.375414	0.593822	-1.679447
H	-1.535256	-2.386143	-2.192859
H	-4.890396	-2.438626	2.398507
H	-3.764902	-1.275636	3.108417
H	-5.414040	-0.802589	2.850982
H	0.831189	-2.729708	-2.761565
H	5.034298	3.483936	-1.053711
H	5.006175	2.295014	-2.341320
H	7.314998	3.291556	-1.970478
H	8.769636	1.686897	-0.908642
H	7.339534	0.768438	-0.209813

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	1.725160
F2	C29	1.326228
F3	C29	1.333253
F4	C29	1.334544
O5	C13	1.441680
O5	C25	1.317580
O6	C23	1.321839
O6	C30	1.427875
O7	C16	1.211968
O8	C21	1.215719
O9	C23	1.204397
O10	C25	1.206643
N11	C21	1.388885
N11	C16	1.382022
N11	C14	1.427700
N12	C27	1.466753
N12	C16	1.378904
N12	C15	1.372125
C13	C17	1.524701
C13	C18	1.518787
C13	C23	1.528461
C14	C24	1.384217
C14	C20	1.381322
C15	C29	1.514506
C15	C22	1.341867
C17	H33	1.088985
C17	H34	1.090102
C17	H35	1.089511
C18	H36	1.088619
C18	H38	1.089668
C18	H37	1.087873
C19	C26	1.393749
C19	C20	1.390792
C19	C25	1.488069
C20	H39	1.082502
C21	C22	1.439992
C22	H40	1.078327
C24	C28	1.383347
C24	H41	1.081793
C26	C28	1.386211
C27	H44	1.081364
C27	H42	1.087086
C27	H43	1.083447
C28	H45	1.080821
C30	C31	1.491060
C30	H46	1.092489
C30	H47	1.091167
C31	H48	1.085396
C31	C32	1.325992
C32	H49	1.081763
C32	H50	1.083263

Solvation input


CPCM Dielectric	-0.05901774Eh
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	-2093.80630477	Eh
Nuclear Repulsion	3486.73744769	Eh
Electronic Energy	-5580.54375246	Eh
One Electron Energy	-9810.86894589	Eh
Two Electron Energy	4230.32519343	Eh
Potential Energy	-4180.62330613	Eh
Kinetic Energy	2086.81700136	Eh
Virial Ratio	2.00334927
Dispersion correction	-0.028135070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.29370	-54.82910	-1.53540
y	6.35855	-8.22482	-1.86627
z	10.80942	-10.18036	0.62906
μ [Debye]			6.34743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80630477	Eh
Final Single Point Energy	-2093.83443984
CPCM Dielectric	-0.05901774	Eh
Nuclear Repulsion	3486.73744769	Eh
Dispersion correction	-0.028135070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License