butafenacil_CONF315_gas

Title:	butafenacil_CONF315_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365066
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_CONF315_gas
Cl	3.416997	-3.647739	-1.456650
F	-5.388306	2.298559	-0.194604
F	-6.334011	0.405935	0.154231
F	-5.392738	1.469588	1.780528
O	3.112607	-0.332682	1.158566
O	2.634405	1.789303	-0.190882
O	-2.288511	-2.484378	1.069494
O	-1.042393	0.847803	-1.750402
O	4.619658	2.735877	0.246015
O	4.146248	-0.758357	-0.789147
N	-1.660328	-0.831665	-0.341437
N	-3.724201	-0.739474	0.803530
C	3.950124	0.782194	1.489040
C	-0.436978	-1.525605	-0.593549
C	-3.981487	0.459417	0.184562
C	-2.539359	-1.428959	0.550253
C	5.405470	0.387426	1.693114
C	3.359039	1.334507	2.785173
C	1.961245	-1.608529	-0.408774
C	0.746846	-0.993218	-0.126293
C	-1.862022	0.388623	-0.994058
C	-3.121977	1.025762	-0.673484
C	3.805944	1.875121	0.423621
C	-0.433329	-2.704602	-1.317845
C	3.211266	-0.882224	-0.052559
C	1.957476	-2.800363	-1.128324
C	-4.667359	-1.392249	1.712754
C	0.762706	-3.352366	-1.566358
C	-5.288137	1.164184	0.485852
C	2.309453	2.738882	-1.216263
C	1.726094	3.981672	-0.629983
C	0.447320	4.304965	-0.765774
H	5.963915	1.231053	2.094345
H	5.462555	-0.427408	2.415503
H	5.886083	0.071188	0.772309
H	3.421958	0.583619	3.572957
H	3.918159	2.211614	3.106770
H	2.313466	1.617045	2.663105
H	0.735748	-0.069835	0.434418
H	-3.327699	1.967461	-1.154763
H	-1.358693	-3.127033	-1.685014
H	-5.549530	-1.740796	1.180716
H	-4.171284	-2.250576	2.148362
H	-4.960831	-0.727104	2.518358
H	0.772051	-4.284486	-2.113178
H	1.581265	2.229269	-1.845668
H	3.198111	2.957914	-1.810732
H	2.400785	4.629196	-0.080505
H	0.046003	5.216713	-0.344225
H	-0.242515	3.669687	-1.308568

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	1.719315
F2	C29	1.326597
F3	C29	1.333704
F4	C29	1.334316
O5	C13	1.433037
O5	C25	1.333624
O6	C30	1.434817
O6	C23	1.325701
O7	C16	1.202683
O8	C21	1.206107
O9	C23	1.197738
O10	C25	1.196702
N11	C14	1.428880
N11	C16	1.387288
N11	C21	1.398463
N12	C27	1.463677
N12	C16	1.394055
N12	C15	1.373556
C13	C17	1.521683
C13	C23	1.533100
C13	C18	1.527872
C14	C20	1.379566
C14	C24	1.383709
C15	C29	1.514862
C15	C22	1.340055
C17	H33	1.088372
C17	H35	1.085761
C17	H34	1.090440
C18	H38	1.089932
C18	H37	1.088741
C18	H36	1.090135
C19	C25	1.488946
C19	C26	1.392205
C19	C20	1.390384
C20	H39	1.080350
C21	C22	1.447826
C22	H40	1.077380
C24	C28	1.382699
C24	H41	1.081462
C26	C28	1.387104
C27	H43	1.082853
C27	H44	1.085146
C27	H42	1.087555
C28	H45	1.080716
C30	H47	1.091367
C30	C31	1.492836
C30	H46	1.089089
C31	H48	1.084630
C31	C32	1.325979
C32	H49	1.081685
C32	H50	1.083548

Total SCF energy

	Value	Units
Total Energy	-2093.78377317	Eh
Nuclear Repulsion	3598.89753181	Eh
Electronic Energy	-5692.68130498	Eh
One Electron Energy	-10034.56496006	Eh
Two Electron Energy	4341.88365508	Eh
Potential Energy	-4180.69347045	Eh
Kinetic Energy	2086.90969728	Eh
Virial Ratio	2.00329390
Dispersion correction	-0.029220151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.40661	-28.81201	-2.40540
y	14.17919	-14.18376	-0.00458
z	10.45184	-9.50183	0.95001
μ [Debye]			6.57363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78377317	Eh
Final Single Point Energy	-2093.81299332
Nuclear Repulsion	3598.89753181	Eh
Dispersion correction	-0.029220151	Eh

Report data

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