butafenacil_CONF409_gas

Title:	butafenacil_CONF409_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365054
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_CONF409_gas
Cl	3.294229	-2.970533	-0.904404
F	-6.653095	1.003983	-0.956630
F	-7.002955	-0.609503	0.410377
F	-6.315022	1.303314	1.137445
O	3.718887	-0.373607	0.159873
O	3.869457	2.268520	-0.204586
O	-2.344702	-1.902289	1.694490
O	-2.109464	0.077797	-2.375690
O	4.915857	2.529164	1.757651
O	2.201816	0.568666	1.496089
N	-2.215645	-0.892690	-0.324789
N	-4.168578	-0.739510	0.988277
C	4.803823	0.333458	0.779735
C	-0.875776	-1.367548	-0.463655
C	-4.762790	-0.033992	-0.030637
C	-2.871079	-1.229622	0.848026
C	5.984194	0.141450	-0.168562
C	5.110712	-0.248178	2.150820
C	1.484527	-1.090300	-0.027500
C	0.164033	-0.663461	0.100995
C	-2.752537	-0.156168	-1.385234
C	-4.121899	0.265931	-1.169026
C	4.512894	1.832982	0.869089
C	-0.622299	-2.528497	-1.171353
C	2.497482	-0.216843	0.634373
C	1.728531	-2.272775	-0.730023
C	-4.852662	-1.109982	2.227336
C	0.675839	-2.980920	-1.295855
C	-6.197695	0.419553	0.143473
C	3.513685	3.655670	-0.244239
C	4.665247	4.527686	-0.625063
C	4.705135	5.223208	-1.752899
H	6.858412	0.666315	0.214623
H	6.231805	-0.916901	-0.248136
H	5.763328	0.519468	-1.165677
H	6.016623	0.200430	2.553317
H	4.310834	-0.073229	2.866398
H	5.276306	-1.322015	2.061462
H	-0.035988	0.241787	0.657519
H	-4.591367	0.822919	-1.962678
H	-1.434360	-3.085647	-1.618483
H	-5.498403	-1.973521	2.080818
H	-4.101487	-1.368272	2.963397
H	-5.430759	-0.280348	2.616841
H	0.880188	-3.896433	-1.832007
H	3.103373	3.955453	0.722792
H	2.720347	3.720059	-0.988027
H	5.483500	4.592999	0.082591
H	5.541360	5.865818	-1.991974
H	3.904058	5.182720	-2.481137

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	1.722987
F2	C29	1.326339
F3	C29	1.333656
F4	C29	1.335208
O5	C13	1.435707
O5	C25	1.319680
O6	C30	1.432596
O6	C23	1.325324
O7	C16	1.202520
O8	C21	1.203863
O9	C23	1.198579
O10	C25	1.202912
N11	C14	1.428294
N11	C16	1.385140
N11	C21	1.398307
N12	C15	1.374420
N12	C27	1.463041
N12	C16	1.394053
C13	C18	1.520643
C13	C17	1.526240
C13	C23	1.530097
C14	C24	1.383073
C14	C20	1.376870
C15	C22	1.340382
C15	C29	1.514916
C17	H33	1.089298
C17	H35	1.088998
C17	H34	1.089839
C18	H36	1.088084
C18	H38	1.090198
C18	H37	1.087412
C19	C26	1.396898
C19	C20	1.393703
C19	C25	1.492341
C20	H39	1.081296
C21	C22	1.449160
C22	H40	1.077274
C24	C28	1.380344
C24	H41	1.081566
C26	C28	1.389171
C27	H43	1.082942
C27	H42	1.088186
C27	H44	1.083606
C28	H45	1.080454
C30	H46	1.092417
C30	C31	1.493832
C30	H47	1.089381
C31	C32	1.325653
C31	H48	1.083779
C32	H49	1.081377
C32	H50	1.083372

Total SCF energy

	Value	Units
Total Energy	-2093.78466975	Eh
Nuclear Repulsion	3473.82092199	Eh
Electronic Energy	-5567.60559175	Eh
One Electron Energy	-9784.70753786	Eh
Two Electron Energy	4217.10194611	Eh
Potential Energy	-4180.69586793	Eh
Kinetic Energy	2086.91119817	Eh
Virial Ratio	2.00329361
Dispersion correction	-0.026860912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.00941	-48.02884	-1.01944
y	14.56940	-14.98325	-0.41384
z	4.47813	-4.79565	-0.31752
μ [Debye]			2.91071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78466975	Eh
Final Single Point Energy	-2093.81153067
Nuclear Repulsion	3473.82092199	Eh
Dispersion correction	-0.026860912	Eh

Report data

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