butafenacil_CONF333_water

Title:	butafenacil_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364709
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_CONF333_water
Cl	3.242024	-2.278643	0.528057
F	-6.742655	0.480789	-2.102381
F	-7.255372	-1.104806	-0.755707
F	-6.961970	0.902981	-0.014968
O	3.274924	0.313658	-0.856502
O	4.716439	1.035040	1.250422
O	-2.810599	-1.073784	1.897486
O	-2.030236	-0.551008	-2.530531
O	5.135404	3.045356	0.359713
O	2.001520	1.730472	0.315314
N	-2.431245	-0.845477	-0.318151
N	-4.603214	-0.660032	0.562082
C	4.320728	1.283325	-1.065453
C	-1.057395	-1.170679	-0.107409
C	-5.045246	-0.306106	-0.688215
C	-3.257540	-0.868556	0.789507
C	3.892773	2.331511	-2.077061
C	5.505208	0.478255	-1.590581
C	1.249193	-0.492350	-0.026508
C	-0.099378	-0.178204	-0.164649
C	-2.829956	-0.545849	-1.614753
C	-4.228484	-0.237327	-1.749943
C	4.743259	1.909930	0.263279
C	-0.692885	-2.486845	0.119666
C	2.210084	0.636473	-0.150742
C	1.607384	-1.816229	0.227911
C	-5.468143	-0.741644	1.744290
C	0.639304	-2.805599	0.307530
C	-6.516319	-0.001251	-0.886652
C	5.197701	1.450854	2.543338
C	6.688521	1.432430	2.589459
C	7.422965	2.488687	2.910632
H	4.738254	2.967404	-2.333886
H	3.566633	1.838121	-2.992296
H	3.086515	2.968940	-1.720448
H	6.363817	1.133050	-1.732926
H	5.791274	-0.319806	-0.906425
H	5.256947	0.037154	-2.555891
H	-0.394193	0.848302	-0.339843
H	-4.581409	0.036569	-2.730979
H	-1.442008	-3.266666	0.158530
H	-5.558502	0.225874	2.232973
H	-6.448501	-1.121366	1.485215
H	-5.038065	-1.448280	2.443789
H	0.923705	-3.828089	0.512383
H	4.780786	0.715565	3.230905
H	4.794771	2.429797	2.806636
H	7.164609	0.481808	2.370780
H	8.501734	2.427784	2.969233
H	6.975041	3.449904	3.133213

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	1.725098
F2	C29	1.327248
F3	C29	1.334608
F4	C29	1.332694
O5	C25	1.317646
O5	C13	1.441395
O6	C30	1.440884
O6	C23	1.319319
O7	C16	1.212226
O8	C21	1.215824
O9	C23	1.205101
O10	C25	1.207287
N11	C14	1.427457
N11	C16	1.382101
N11	C21	1.389217
N12	C15	1.372552
N12	C16	1.380595
N12	C27	1.467099
C13	C18	1.525415
C13	C17	1.518285
C13	C23	1.528625
C14	C24	1.384458
C14	C20	1.380608
C15	C22	1.341304
C15	C29	1.515378
C17	H33	1.088649
C17	H35	1.087906
C17	H34	1.089705
C18	H36	1.089141
C18	H37	1.089406
C18	H38	1.089967
C19	C26	1.394878
C19	C20	1.391551
C19	C25	1.487611
C20	H39	1.082277
C21	C22	1.438521
C22	H40	1.077964
C24	C28	1.382615
C24	H41	1.082043
C26	C28	1.386496
C27	H44	1.083328
C27	H43	1.082779
C27	H42	1.087689
C28	H45	1.080895
C30	H47	1.090875
C30	H46	1.089595
C30	C31	1.491647
C31	H48	1.085432
C31	C32	1.325986
C32	H50	1.083566
C32	H49	1.082075

Solvation input


CPCM Dielectric	-0.05762791Eh
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	-2093.80538654	Eh
Nuclear Repulsion	3471.87509786	Eh
Electronic Energy	-5565.68048439	Eh
One Electron Energy	-9781.51418743	Eh
Two Electron Energy	4215.83370304	Eh
Potential Energy	-4180.62560067	Eh
Kinetic Energy	2086.82021413	Eh
Virial Ratio	2.00334728
Dispersion correction	-0.027531682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.47067	-53.15513	-1.68446
y	12.12930	-13.87548	-1.74618
z	7.69749	-7.31643	0.38105
μ [Debye]			6.24256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80538654	Eh
Final Single Point Energy	-2093.83291822
CPCM Dielectric	-0.05762791	Eh
Nuclear Repulsion	3471.87509786	Eh
Dispersion correction	-0.027531682	Eh

Report data

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