butafenacil_CONF620_gas

Title:	butafenacil_CONF620_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365015
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_CONF620_gas
Cl	3.414880	-2.022676	-1.420897
F	-6.524614	0.379952	1.755801
F	-6.638810	1.427104	-0.107542
F	-7.084479	-0.670379	-0.046872
O	3.591184	-0.322474	0.860818
O	4.707253	1.755437	-0.358865
O	-2.398020	-2.401957	1.091682
O	-2.071512	1.140120	-1.716811
O	5.178890	2.731186	1.599437
O	2.147676	1.369387	1.054901
N	-2.236808	-0.647666	-0.323988
N	-4.270508	-1.152085	0.759380
C	4.627764	0.383993	1.558871
C	-0.867257	-0.978755	-0.556904
C	-4.828089	-0.042963	0.167494
C	-2.929156	-1.467366	0.551247
C	5.890841	-0.434193	1.301570
C	4.327461	0.464809	3.047099
C	1.472997	-0.568822	-0.121179
C	0.127209	-0.269505	0.079855
C	-2.750673	0.479731	-0.975198
C	-4.139297	0.752929	-0.661545
C	4.838681	1.777653	0.960688
C	-0.537730	-1.996505	-1.434017
C	2.432984	0.275315	0.647124
C	1.795278	-1.592939	-1.013609
C	-4.987373	-2.018028	1.695856
C	0.790163	-2.296433	-1.664337
C	-6.282550	0.276474	0.448404
C	4.881483	2.974683	-1.062648
C	4.766901	2.724999	-2.527196
C	4.524677	1.564067	-3.117440
H	6.748592	0.045489	1.771703
H	5.785474	-1.431504	1.728644
H	6.091409	-0.536948	0.236104
H	5.185763	0.870422	3.579326
H	3.472123	1.099753	3.264160
H	4.134202	-0.535518	3.434798
H	-0.130203	0.535736	0.754039
H	-4.582163	1.617502	-1.127580
H	-1.312172	-2.552964	-1.944294
H	-5.059731	-1.562640	2.681226
H	-5.978639	-2.256526	1.327047
H	-4.433354	-2.943668	1.789910
H	1.054771	-3.080014	-2.359781
H	5.857115	3.413812	-0.830245
H	4.126633	3.700346	-0.741998
H	4.899572	3.615830	-3.132783
H	4.457075	1.500523	-4.194459
H	4.374604	0.645761	-2.567176

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	1.724433
F2	C29	1.333638
F3	C29	1.326630
F4	C29	1.336009
O5	C13	1.435574
O5	C25	1.320774
O6	C23	1.326268
O6	C30	1.418530
O7	C16	1.203177
O8	C21	1.203064
O9	C23	1.197066
O10	C25	1.201947
N11	C21	1.399698
N11	C16	1.384662
N11	C14	1.428125
N12	C27	1.463127
N12	C16	1.393537
N12	C15	1.375274
C13	C18	1.520374
C13	C17	1.526760
C13	C23	1.531208
C14	C24	1.383376
C14	C20	1.377483
C15	C29	1.515390
C15	C22	1.339845
C17	H35	1.089038
C17	H33	1.089430
C17	H34	1.090011
C18	H37	1.087140
C18	H36	1.088334
C18	H38	1.090098
C19	C26	1.396106
C19	C20	1.393252
C19	C25	1.491453
C20	H39	1.081295
C21	C22	1.449583
C22	H40	1.077407
C24	C28	1.380690
C24	H41	1.081568
C26	C28	1.388743
C27	H44	1.082863
C27	H42	1.087919
C27	H43	1.084209
C28	H45	1.080583
C30	H46	1.094853
C30	C31	1.490091
C30	H47	1.095081
C31	H48	1.085319
C31	C32	1.324698
C32	H49	1.081008
C32	H50	1.081017

Total SCF energy

	Value	Units
Total Energy	-2093.78478745	Eh
Nuclear Repulsion	3512.05516948	Eh
Electronic Energy	-5605.83995693	Eh
One Electron Energy	-9861.16304640	Eh
Two Electron Energy	4255.32308947	Eh
Potential Energy	-4180.68371205	Eh
Kinetic Energy	2086.89892460	Eh
Virial Ratio	2.00329957
Dispersion correction	-0.028244885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.40013	-47.39938	-0.99925
y	3.85530	-5.05037	-1.19508
z	3.95381	-4.02609	-0.07228
μ [Debye]			3.96384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78478745	Eh
Final Single Point Energy	-2093.81303234
Nuclear Repulsion	3512.05516948	Eh
Dispersion correction	-0.028244885	Eh

Report data

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