butafenacil_CONF19_gas

Title:	butafenacil_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365097
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_CONF19_gas
Cl	3.452773	-3.348879	-0.088713
F	-6.638643	-0.066444	-0.778810
F	-6.159292	1.291924	0.830361
F	-5.848647	1.879375	-1.205623
O	3.991838	-0.512640	0.221481
O	3.628893	1.953727	-0.500194
O	-2.498581	-2.107487	1.427206
O	-1.222390	0.657024	-1.935294
O	5.142089	2.741992	0.954346
O	2.665159	0.431686	1.758174
N	-1.863467	-0.760146	-0.275336
N	-4.073674	-0.717056	0.557142
C	5.081239	0.379612	0.489842
C	-0.565400	-1.357067	-0.239931
C	-4.357196	0.295392	-0.326679
C	-2.789308	-1.254089	0.631542
C	6.079617	0.114823	-0.634555
C	5.715051	0.105924	1.845486
C	1.772618	-1.231138	0.328278
C	0.498445	-0.670670	0.306930
C	-2.090072	0.266457	-1.195510
C	-3.440268	0.791342	-1.169197
C	4.614675	1.834437	0.378085
C	-0.380830	-2.626614	-0.759518
C	2.852028	-0.360297	0.875173
C	1.943249	-2.521365	-0.170175
C	-5.037866	-1.243274	1.524198
C	0.868135	-3.213844	-0.708206
C	-5.765004	0.855707	-0.366265
C	2.963436	3.214146	-0.625761
C	1.548169	2.931407	-1.003394
C	0.507949	3.436493	-0.356107
H	6.431914	-0.915560	-0.585551
H	5.633309	0.277100	-1.614850
H	6.940667	0.773603	-0.531267
H	6.613134	0.708673	1.962949
H	5.047671	0.336449	2.671587
H	6.002467	-0.943999	1.907032
H	0.358665	0.323446	0.710184
H	-3.668347	1.581762	-1.864783
H	-1.211166	-3.166903	-1.193657
H	-6.000874	-1.421054	1.058585
H	-4.663242	-2.190480	1.891962
H	-5.155425	-0.571102	2.371816
H	1.013211	-4.215839	-1.086311
H	3.470997	3.798519	-1.398917
H	3.020138	3.776662	0.307351
H	1.384416	2.288386	-1.861596
H	-0.502928	3.231060	-0.678952
H	0.626586	4.071851	0.513005

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	1.723391
F2	C29	1.335590
F3	C29	1.333290
F4	C29	1.326429
O5	C13	1.433501
O5	C25	1.322758
O6	C23	1.325658
O6	C30	1.430824
O7	C16	1.202452
O8	C21	1.205278
O9	C23	1.197455
O10	C25	1.200770
N11	C16	1.386935
N11	C14	1.429177
N11	C21	1.397134
N12	C16	1.394108
N12	C27	1.463478
N12	C15	1.373527
C13	C23	1.531890
C13	C18	1.521313
C13	C17	1.526807
C14	C20	1.379117
C14	C24	1.384119
C15	C29	1.515732
C15	C22	1.340358
C17	H34	1.089267
C17	H33	1.090048
C17	H35	1.089067
C18	H37	1.086729
C18	H38	1.090291
C18	H36	1.087960
C19	C25	1.490833
C19	C26	1.393648
C19	C20	1.392156
C20	H39	1.081859
C21	C22	1.448871
C22	H40	1.077322
C24	C28	1.381081
C24	H41	1.081595
C26	C28	1.387399
C27	H43	1.082956
C27	H44	1.088160
C27	H42	1.084336
C28	H45	1.080743
C30	H46	1.094020
C30	C31	1.491821
C30	H47	1.091026
C31	H48	1.084805
C31	C32	1.325198
C32	H50	1.083102
C32	H49	1.080881

Total SCF energy

	Value	Units
Total Energy	-2093.78410139	Eh
Nuclear Repulsion	3575.00945348	Eh
Electronic Energy	-5668.79355486	Eh
One Electron Energy	-9987.03956908	Eh
Two Electron Energy	4318.24601421	Eh
Potential Energy	-4180.68652822	Eh
Kinetic Energy	2086.90242683	Eh
Virial Ratio	2.00329755
Dispersion correction	-0.029670032	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.06471	-37.58924	-1.52454
y	9.59907	-10.21111	-0.61204
z	3.68731	-4.27066	-0.58335
μ [Debye]			4.43113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78410139	Eh
Final Single Point Energy	-2093.81377142
Nuclear Repulsion	3575.00945348	Eh
Dispersion correction	-0.029670032	Eh

Report data

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