butafenacil_CONF802_gas

Title:	butafenacil_CONF802_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364986
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_CONF802_gas
Cl	3.375565	-3.450731	-1.373058
F	-5.409672	1.905734	1.615041
F	-5.850276	1.845850	-0.479355
F	-6.424469	0.198254	0.766234
O	3.280662	-0.299007	1.054499
O	2.731019	2.138775	0.339534
O	-1.987983	-1.915507	1.755678
O	-1.581880	0.313217	-2.172156
O	4.894633	2.710877	0.228700
O	3.843575	-0.271285	-1.116721
N	-1.767377	-0.789317	-0.193068
N	-3.623708	-0.428446	1.218094
C	4.263697	0.691829	1.395935
C	-0.524511	-1.451575	-0.436751
C	-4.131842	0.439368	0.281582
C	-2.426769	-1.105829	0.982471
C	5.685059	0.174646	1.234370
C	3.980461	1.030523	2.857006
C	1.874904	-1.406815	-0.434668
C	0.658717	-0.807996	-0.132940
C	-2.216885	0.102773	-1.170604
C	-3.489975	0.720483	-0.860778
C	4.029355	1.955149	0.561325
C	-0.510490	-2.710315	-1.010237
C	3.121896	-0.616513	-0.226298
C	1.883972	-2.667948	-1.016170
C	-4.313562	-0.777279	2.460292
C	0.695591	-3.326933	-1.289652
C	-5.467659	1.101881	0.550525
C	2.334919	3.226970	-0.504319
C	0.860249	3.384336	-0.350444
C	-0.011769	3.104806	-1.308807
H	5.950578	-0.006687	0.196980
H	6.389461	0.899416	1.638370
H	5.800676	-0.753404	1.794742
H	4.655119	1.815526	3.196246
H	2.954881	1.367800	3.002030
H	4.144193	0.152262	3.481666
H	0.640308	0.180729	0.306699
H	-3.892830	1.399392	-1.593926
H	-1.439178	-3.212898	-1.243889
H	-3.586727	-1.198742	3.143874
H	-4.742317	0.101058	2.928404
H	-5.090765	-1.519569	2.288123
H	0.715543	-4.313706	-1.729791
H	2.605379	2.998026	-1.537583
H	2.862119	4.138095	-0.212183
H	0.510822	3.753734	0.608538
H	-1.074101	3.246974	-1.165732
H	0.295057	2.722687	-2.273765

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	1.721908
F2	C29	1.335192
F3	C29	1.326853
F4	C29	1.333626
O5	C13	1.436904
O5	C25	1.329082
O6	C23	1.329882
O6	C30	1.432882
O7	C16	1.202481
O8	C21	1.204419
O9	C23	1.196023
O10	C25	1.197020
N11	C21	1.397662
N11	C16	1.384511
N11	C14	1.429225
N12	C27	1.463092
N12	C16	1.395360
N12	C15	1.374175
C13	C23	1.532145
C13	C18	1.526324
C13	C17	1.521135
C14	C20	1.380769
C14	C24	1.383296
C15	C29	1.515144
C15	C22	1.340151
C17	H33	1.086076
C17	H35	1.090257
C17	H34	1.088435
C18	H37	1.089313
C18	H36	1.089255
C18	H38	1.090115
C19	C20	1.388789
C19	C25	1.490968
C19	C26	1.388770
C20	H39	1.082219
C21	C22	1.448557
C22	H40	1.077365
C24	H41	1.081501
C24	C28	1.383084
C26	C28	1.386111
C27	H42	1.083146
C27	H43	1.083714
C27	H44	1.088431
C28	H45	1.080667
C30	H46	1.092336
C30	C31	1.491004
C30	H47	1.092443
C31	H48	1.085449
C31	C32	1.325523
C32	H49	1.081310
C32	H50	1.082267

Total SCF energy

	Value	Units
Total Energy	-2093.78346646	Eh
Nuclear Repulsion	3600.84579952	Eh
Electronic Energy	-5694.62926598	Eh
One Electron Energy	-10038.38347642	Eh
Two Electron Energy	4343.75421044	Eh
Potential Energy	-4180.68850643	Eh
Kinetic Energy	2086.90503997	Eh
Virial Ratio	2.00329599
Dispersion correction	-0.029796315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.12215	-31.15433	-2.03218
y	11.96412	-11.95105	0.01307
z	11.17034	-9.81121	1.35913
μ [Debye]			6.21425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78346646	Eh
Final Single Point Energy	-2093.81326277
Nuclear Repulsion	3600.84579952	Eh
Dispersion correction	-0.029796315	Eh

Report data

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