butafenacil_CONF307_gas

Title:	butafenacil_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365068
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_CONF307_gas
Cl	3.325825	-3.035668	-1.629883
F	-6.644489	-0.164775	0.989263
F	-5.675756	1.661038	1.612357
F	-6.337320	1.420910	-0.414427
O	2.588026	0.108760	1.280784
O	3.281061	2.389403	0.118106
O	-1.954166	-1.854900	1.622022
O	-2.061116	0.257458	-2.387366
O	5.339756	2.281166	0.998238
O	3.964274	-0.461147	-0.387072
N	-1.992528	-0.782380	-0.368738
N	-3.773699	-0.567329	1.163285
C	3.599254	0.897366	1.922707
C	-0.700485	-1.313732	-0.667745
C	-4.432852	0.212995	0.243143
C	-2.531978	-1.124736	0.860440
C	4.677767	0.017641	2.536807
C	2.858176	1.674303	3.008125
C	1.696475	-1.202986	-0.421402
C	0.422998	-0.716419	-0.136710
C	-2.602481	0.019120	-1.339258
C	-3.911087	0.509651	-0.954946
C	4.202605	1.909237	0.944512
C	-0.578221	-2.416544	-1.493038
C	2.885109	-0.498255	0.132180
C	1.810130	-2.317556	-1.254371
C	-4.330895	-0.928236	2.467168
C	0.675763	-2.918932	-1.780828
C	-5.787541	0.783960	0.611355
C	3.704885	3.328598	-0.878877
C	4.287725	2.635042	-2.065247
C	3.765586	2.719951	-3.280125
H	5.351352	0.621854	3.141395
H	4.215536	-0.724137	3.188464
H	5.274772	-0.495258	1.787592
H	3.549814	2.330485	3.535075
H	2.055655	2.282389	2.592347
H	2.427943	0.985121	3.734974
H	0.312760	0.148821	0.501101
H	-4.430384	1.125326	-1.670718
H	-1.457548	-2.887737	-1.910553
H	-5.080532	-1.711788	2.376162
H	-3.524027	-1.301466	3.085791
H	-4.759988	-0.063635	2.961673
H	0.780422	-3.785679	-2.417559
H	4.419805	4.032123	-0.446267
H	2.805079	3.877469	-1.155337
H	5.186297	2.052600	-1.897357
H	4.219840	2.223983	-4.126598
H	2.865156	3.288702	-3.479053

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	1.718728
F2	C29	1.333144
F3	C29	1.335577
F4	C29	1.326722
O5	C13	1.434066
O5	C25	1.332673
O6	C30	1.433767
O6	C23	1.327686
O7	C16	1.202919
O8	C21	1.203500
O9	C23	1.197635
O10	C25	1.198164
N11	C16	1.385313
N11	C14	1.428676
N11	C21	1.398697
N12	C15	1.374791
N12	C27	1.463158
N12	C16	1.394378
C13	C18	1.526748
C13	C17	1.521258
C13	C23	1.531268
C14	C20	1.378766
C14	C24	1.382842
C15	C22	1.340023
C15	C29	1.515508
C17	H34	1.090206
C17	H33	1.088263
C17	H35	1.086648
C18	H38	1.090129
C18	H36	1.089318
C18	H37	1.089348
C19	C26	1.396073
C19	C20	1.392674
C19	C25	1.488607
C20	H39	1.080553
C21	C22	1.449402
C22	H40	1.077522
C24	C28	1.381192
C24	H41	1.081461
C26	C28	1.387659
C27	H43	1.083066
C27	H42	1.088206
C27	H44	1.084523
C28	H45	1.080569
C30	H46	1.092341
C30	H47	1.089651
C30	C31	1.492714
C31	H48	1.083908
C31	C32	1.325054
C32	H49	1.081133
C32	H50	1.083432

Total SCF energy

	Value	Units
Total Energy	-2093.78449896	Eh
Nuclear Repulsion	3534.87141374	Eh
Electronic Energy	-5628.65591271	Eh
One Electron Energy	-9906.81849346	Eh
Two Electron Energy	4278.16258075	Eh
Potential Energy	-4180.68628111	Eh
Kinetic Energy	2086.90178214	Eh
Virial Ratio	2.00329805
Dispersion correction	-0.027285006	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.61045	-37.71347	-2.10303
y	12.66787	-12.49642	0.17145
z	9.21327	-8.27284	0.94043
μ [Debye]			5.87179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78449896	Eh
Final Single Point Energy	-2093.81178397
Nuclear Repulsion	3534.87141374	Eh
Dispersion correction	-0.027285006	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License