butafenacil_CONF406_water

Title:	butafenacil_CONF406_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/290563
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF406_water
Cl	3.295916	-2.699554	-1.186570
F	-6.563287	1.366668	-0.554209
F	-7.174662	-0.647528	-0.169115
F	-6.477457	0.604451	1.446524
O	3.631181	-0.391881	0.363631
O	5.354658	2.697982	0.555633
O	-2.505479	-2.328202	1.373518
O	-2.080002	0.447262	-2.176963
O	4.316001	1.736336	-1.177752
O	2.069041	1.168912	0.677824
N	-2.298530	-0.945123	-0.400477
N	-4.351823	-1.177895	0.719203
C	4.707375	0.443841	0.820926
C	-0.939645	-1.360638	-0.546897
C	-4.862224	-0.180774	-0.074465
C	-3.022097	-1.533465	0.618266
C	5.970753	-0.352083	0.500932
C	4.610365	0.707284	2.316135
C	1.415505	-0.916239	-0.227735
C	0.075252	-0.556432	-0.076279
C	-2.784866	0.003508	-1.291368
C	-4.147349	0.402349	-1.048647
C	4.734662	1.700442	-0.049398
C	-0.648182	-2.554762	-1.182948
C	2.398976	0.065154	0.313499
C	1.699843	-2.123623	-0.876554
C	-5.109261	-1.868016	1.769156
C	0.670709	-2.931305	-1.343319
C	-6.284037	0.287461	0.166188
C	5.547934	3.913041	-0.173130
C	4.351246	4.803020	-0.162930
C	3.233280	4.624220	0.526980
H	6.854065	0.219246	0.781186
H	5.976147	-1.281599	1.069585
H	6.037034	-0.591743	-0.560062
H	5.533780	1.155850	2.677131
H	3.786274	1.361710	2.590108
H	4.487357	-0.241949	2.837402
H	-0.170309	0.372295	0.420179
H	-4.554763	1.180065	-1.674526
H	-1.439653	-3.189698	-1.558042
H	-6.157841	-1.940498	1.511201
H	-4.742521	-2.884441	1.855060
H	-4.996279	-1.369128	2.729195
H	0.903231	-3.860027	-1.844839
H	5.861876	3.702408	-1.197795
H	6.385271	4.410678	0.318162
H	4.465858	5.684178	-0.786060
H	2.431732	5.348143	0.465687
H	3.062881	3.774292	1.174738

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	1.724893
F2	C29	1.327268
F3	C29	1.334108
F4	C29	1.333099
O5	C13	1.437269
O5	C25	1.315189
O6	C30	1.429972
O6	C23	1.321190
O7	C16	1.211985
O8	C21	1.215742
O9	C23	1.204055
O10	C25	1.208251
N11	C14	1.428517
N11	C21	1.389284
N11	C16	1.381135
N12	C27	1.467099
N12	C16	1.380141
N12	C15	1.372832
C13	C23	1.528808
C13	C17	1.527094
C13	C18	1.521336
C14	C24	1.383996
C14	C20	1.377768
C15	C29	1.516150
C15	C22	1.341682
C17	H35	1.089742
C17	H34	1.089677
C17	H33	1.088669
C18	H38	1.089905
C18	H36	1.088221
C18	H37	1.087410
C19	C25	1.491067
C19	C26	1.399854
C19	C20	1.395951
C20	H39	1.081344
C21	C22	1.440260
C22	H40	1.078217
C24	C28	1.380933
C24	H41	1.081788
C26	C28	1.389006
C27	H44	1.087809
C27	H43	1.083973
C27	H42	1.082273
C28	H45	1.080793
C30	C31	1.491385
C30	H46	1.092183
C30	H47	1.090937
C31	C32	1.325818
C31	H48	1.085296
C32	H50	1.082129
C32	H49	1.081804

Solvation input


CPCM Dielectric	-0.06083133Eh
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	-2093.80451339	Eh
Nuclear Repulsion	3480.04443221	Eh
Electronic Energy	-5573.84894560	Eh
One Electron Energy	-9798.83750436	Eh
Two Electron Energy	4224.98855877	Eh
Potential Energy	-4180.60769425	Eh
Kinetic Energy	2086.80318086	Eh
Virial Ratio	2.00335505
Dispersion correction	-0.027682326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.45484	-47.06608	-0.61124
y	13.66466	-14.39712	-0.73246
z	11.58365	-10.05595	1.52771
μ [Debye]			4.57807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80451339	Eh
CPCM Dielectric	-0.06083133	Eh
Nuclear Repulsion	3480.04443221	Eh
Dispersion correction	-0.027682326	Eh

Report data

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