butafenacil_CONF54_gas

Title:	butafenacil_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365034
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_CONF54_gas
Cl	3.414304	-3.328041	-1.425236
F	-6.476244	0.317227	0.332091
F	-5.535789	1.456695	1.905334
F	-5.630255	2.239732	-0.087401
O	2.968123	-0.148790	1.371286
O	2.571804	2.056212	0.095197
O	-2.314332	-2.414428	1.110591
O	-1.218269	1.006705	-1.660237
O	4.689191	2.741691	0.384389
O	4.082083	-0.517925	-0.539239
N	-1.755251	-0.706874	-0.262846
N	-3.808880	-0.710860	0.902268
C	3.819921	0.944658	1.749140
C	-0.505853	-1.346889	-0.530951
C	-4.124878	0.478578	0.291926
C	-2.605314	-1.355672	0.619767
C	5.243454	0.498891	2.043623
C	3.172816	1.531001	3.001253
C	1.888518	-1.387258	-0.285714
C	0.652558	-0.816340	-0.002077
C	-2.013825	0.507870	-0.904226
C	-3.299362	1.086331	-0.571380
C	3.778634	2.011030	0.647461
C	-0.455156	-2.474548	-1.330365
C	3.115196	-0.667081	0.150761
C	1.931351	-2.529155	-1.082122
C	-4.706636	-1.405148	1.826158
C	0.762182	-3.075713	-1.590138
C	-5.455965	1.127734	0.614388
C	2.367845	2.878186	-1.065456
C	2.901965	2.211313	-2.290159
C	2.115937	1.652987	-3.199953
H	5.227602	-0.302677	2.782449
H	5.763412	0.149042	1.157063
H	5.811342	1.328282	2.461489
H	3.187711	0.799182	3.809003
H	3.728901	2.407657	3.331258
H	2.139404	1.825699	2.822652
H	0.605111	0.070598	0.613116
H	-3.551140	2.020259	-1.045862
H	-1.361631	-2.892165	-1.746894
H	-5.046405	-0.741174	2.614142
H	-5.561920	-1.827146	1.303603
H	-4.153550	-2.215760	2.283475
H	0.808808	-3.968114	-2.197719
H	2.821404	3.858999	-0.909503
H	1.287154	2.995071	-1.133110
H	3.979543	2.182245	-2.403628
H	2.527259	1.168349	-4.074842
H	1.037919	1.644816	-3.098378

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	1.719039
F2	C29	1.333260
F3	C29	1.334589
F4	C29	1.326433
O5	C13	1.436650
O5	C25	1.334143
O6	C23	1.327959
O6	C30	1.436787
O7	C16	1.202723
O8	C21	1.205528
O9	C23	1.196740
O10	C25	1.197171
N11	C21	1.397795
N11	C16	1.386561
N11	C14	1.429159
N12	C15	1.373730
N12	C16	1.394332
N12	C27	1.463412
C13	C17	1.520485
C13	C23	1.533803
C13	C18	1.526542
C14	C20	1.379531
C14	C24	1.383202
C15	C29	1.515644
C15	C22	1.340201
C17	H35	1.088576
C17	H34	1.085698
C17	H33	1.090241
C18	H37	1.089339
C18	H38	1.089351
C18	H36	1.090065
C19	C25	1.487919
C19	C26	1.392849
C19	C20	1.390681
C20	H39	1.080450
C21	C22	1.448451
C22	H40	1.077380
C24	H41	1.081479
C24	C28	1.382314
C26	C28	1.386997
C27	H44	1.082652
C27	H42	1.084999
C27	H43	1.087500
C28	H45	1.080605
C30	H47	1.089097
C30	H46	1.091802
C30	C31	1.493285
C31	H48	1.083926
C31	C32	1.325629
C32	H49	1.081430
C32	H50	1.082824

Total SCF energy

	Value	Units
Total Energy	-2093.78291757	Eh
Nuclear Repulsion	3616.11278159	Eh
Electronic Energy	-5709.89569916	Eh
One Electron Energy	-10069.27956042	Eh
Two Electron Energy	4359.38386126	Eh
Potential Energy	-4180.69689398	Eh
Kinetic Energy	2086.91397640	Eh
Virial Ratio	2.00329143
Dispersion correction	-0.030187905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.87472	-32.26486	-2.39014
y	9.05623	-9.21375	-0.15752
z	6.22885	-5.36682	0.86203
μ [Debye]			6.47070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78291757	Eh
Final Single Point Energy	-2093.81310548
Nuclear Repulsion	3616.11278159	Eh
Dispersion correction	-0.030187905	Eh

Report data

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