butafenacil_CONF24_gas

Title:	butafenacil_CONF24_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365082
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_CONF24_gas
Cl	3.429034	-3.195438	0.232151
F	-6.718455	0.233586	0.162116
F	-5.861472	2.011563	-0.716761
F	-6.403675	0.350629	-1.956102
O	3.907633	-0.388102	-0.035715
O	3.482461	1.912434	1.143225
O	-1.716646	0.380140	1.500863
O	-2.309132	-2.214397	-2.174986
O	4.884981	2.990316	-0.230339
O	2.554644	0.819841	-1.336738
N	-2.011145	-0.935881	-0.317898
N	-3.743924	0.453448	0.475317
C	4.962258	0.583094	-0.128386
C	-0.689031	-1.451801	-0.162274
C	-4.500134	0.086334	-0.613046
C	-2.435367	-0.003739	0.614348
C	5.609898	0.567522	-1.504140
C	5.963161	0.171709	0.947770
C	1.699159	-1.139338	-0.332322
C	0.397264	-0.666220	-0.477208
C	-2.752462	-1.394058	-1.414164
C	-4.061904	-0.786907	-1.529404
C	4.431792	1.977422	0.219100
C	-0.500424	-2.749875	0.277844
C	2.762797	-0.142295	-0.645131
C	1.879933	-2.455392	0.096372
C	-4.196344	1.391941	1.502582
C	0.781273	-3.251729	0.391547
C	-5.883752	0.680094	-0.780655
C	2.787893	3.119241	1.468536
C	1.577786	2.738312	2.251813
C	1.287959	3.244052	3.441624
H	4.932298	0.898079	-2.287129
H	6.476689	1.225395	-1.515039
H	5.950464	-0.441957	-1.735318
H	6.361241	-0.819226	0.729619
H	6.795549	0.873988	0.969823
H	5.503828	0.146978	1.935084
H	0.249944	0.342500	-0.837499
H	-4.656479	-1.072827	-2.380990
H	-1.347950	-3.375801	0.521384
H	-5.238681	1.224266	1.748702
H	-3.611837	1.222820	2.399021
H	-4.052292	2.424946	1.191498
H	0.936049	-4.272143	0.711490
H	2.506610	3.633086	0.544986
H	3.436504	3.790310	2.037031
H	0.899132	2.028848	1.787924
H	0.382412	2.970193	3.964602
H	1.942221	3.949820	3.939026

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	1.722155
F2	C29	1.336007
F3	C29	1.333187
F4	C29	1.326854
O5	C13	1.436678
O5	C25	1.320022
O6	C30	1.429907
O6	C23	1.326446
O7	C16	1.204090
O8	C21	1.203473
O9	C23	1.197218
O10	C25	1.203060
N11	C14	1.427718
N11	C16	1.384896
N11	C21	1.400456
N12	C27	1.463122
N12	C16	1.393080
N12	C15	1.375195
C13	C17	1.520651
C13	C18	1.526157
C13	C23	1.531761
C14	C24	1.383572
C14	C20	1.377083
C15	C22	1.339518
C15	C29	1.514940
C17	H35	1.090173
C17	H34	1.088229
C17	H33	1.086960
C18	H37	1.089290
C18	H38	1.089214
C18	H36	1.089959
C19	C25	1.491063
C19	C26	1.395871
C19	C20	1.392754
C20	H39	1.081216
C21	C22	1.447947
C22	H40	1.077250
C24	C28	1.381135
C24	H41	1.081386
C26	C28	1.388645
C27	H43	1.083445
C27	H42	1.084046
C27	H44	1.088404
C28	H45	1.080539
C30	H47	1.092802
C30	C31	1.490969
C30	H46	1.093664
C31	C32	1.324924
C31	H48	1.085865
C32	H50	1.083317
C32	H49	1.080981

Total SCF energy

	Value	Units
Total Energy	-2093.78476644	Eh
Nuclear Repulsion	3548.89773981	Eh
Electronic Energy	-5642.68250625	Eh
One Electron Energy	-9934.66047888	Eh
Two Electron Energy	4291.97797263	Eh
Potential Energy	-4180.69112614	Eh
Kinetic Energy	2086.90635970	Eh
Virial Ratio	2.00329598
Dispersion correction	-0.028155589	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.14216	-40.39262	-1.25046
y	15.59800	-15.73794	-0.13994
z	14.82116	-13.52735	1.29381
μ [Debye]			4.58734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78476644	Eh
Final Single Point Energy	-2093.81292203
Nuclear Repulsion	3548.89773981	Eh
Dispersion correction	-0.028155589	Eh

Report data

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