butafenacil_CONF427_gas

Title:	butafenacil_CONF427_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365053
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_CONF427_gas
Cl	3.424355	-2.367352	0.289514
F	-6.980408	-0.316421	0.515507
F	-6.601392	1.404289	-0.732709
F	-6.933736	-0.520055	-1.617182
O	3.587268	0.220056	-0.930891
O	4.727591	1.404206	1.168848
O	-2.212585	0.125488	1.724227
O	-2.295478	-1.714499	-2.421303
O	5.185362	3.231806	-0.037431
O	2.131111	1.758670	-0.222091
N	-2.241575	-0.783459	-0.348048
N	-4.167560	0.223383	0.569087
C	4.612367	1.192901	-1.183033
C	-0.865494	-1.137717	-0.204632
C	-4.875900	-0.188605	-0.533888
C	-2.828480	-0.129664	0.723665
C	4.285886	2.022120	-2.415301
C	5.879950	0.369860	-1.401871
C	1.466937	-0.513218	-0.243949
C	0.117814	-0.182952	-0.353148
C	-2.886452	-1.157287	-1.532566
C	-4.300170	-0.837916	-1.554966
C	4.842294	2.087082	0.037393
C	-0.521756	-2.447535	0.077862
C	2.423729	0.614507	-0.443843
C	1.801495	-1.835679	0.050735
C	-4.747746	0.979868	1.678655
C	0.808385	-2.791711	0.213060
C	-6.362654	0.098281	-0.591343
C	4.941618	2.111520	2.380341
C	4.821775	1.177801	3.534814
C	4.548064	-0.117176	3.484228
H	4.083979	1.360129	-3.257578
H	3.427552	2.671400	-2.263198
H	5.134626	2.650329	-2.677801
H	5.767808	-0.265079	-2.280648
H	6.729414	1.030986	-1.569499
H	6.097977	-0.265574	-0.544554
H	-0.151340	0.843208	-0.563142
H	-4.858081	-1.158111	-2.419349
H	-1.288114	-3.200828	0.200095
H	-5.232826	0.324703	2.399490
H	-3.948524	1.508034	2.184679
H	-5.455836	1.715806	1.316252
H	1.082769	-3.809454	0.450681
H	4.212125	2.923031	2.472063
H	5.931210	2.580697	2.377453
H	4.983057	1.653011	4.497194
H	4.488801	-0.699497	4.393353
H	4.374703	-0.645176	2.557171

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	1.724345
F2	C29	1.333685
F3	C29	1.335154
F4	C29	1.326959
O5	C25	1.321601
O5	C13	1.435559
O6	C23	1.326524
O6	C30	1.419090
O7	C16	1.202312
O8	C21	1.203989
O9	C23	1.197367
O10	C25	1.201627
N11	C21	1.399534
N11	C14	1.428169
N11	C16	1.385812
N12	C16	1.393439
N12	C15	1.374057
N12	C27	1.462883
C13	C18	1.527106
C13	C23	1.530316
C13	C17	1.520749
C14	C24	1.383323
C14	C20	1.378596
C15	C29	1.515270
C15	C22	1.340026
C17	H33	1.090151
C17	H35	1.088077
C17	H34	1.086939
C18	H37	1.089392
C18	H38	1.089176
C18	H36	1.089941
C19	C26	1.395590
C19	C20	1.393245
C19	C25	1.492371
C20	H39	1.081455
C21	C22	1.449517
C22	H40	1.077473
C24	C28	1.380583
C24	H41	1.081525
C26	C28	1.388025
C27	H43	1.083409
C27	H44	1.083666
C27	H42	1.088185
C28	H45	1.080533
C30	H47	1.095184
C30	H46	1.095045
C30	C31	1.489631
C31	C32	1.324554
C31	H48	1.085362
C32	H49	1.081258
C32	H50	1.080867

Total SCF energy

	Value	Units
Total Energy	-2093.78491097	Eh
Nuclear Repulsion	3508.23309537	Eh
Electronic Energy	-5602.01800634	Eh
One Electron Energy	-9853.45330469	Eh
Two Electron Energy	4251.43529835	Eh
Potential Energy	-4180.67656779	Eh
Kinetic Energy	2086.89165682	Eh
Virial Ratio	2.00330312
Dispersion correction	-0.028160582	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.36530	-48.27888	-0.91358
y	11.35745	-11.90230	-0.54485
z	8.25933	-7.71342	0.54592
μ [Debye]			3.03904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78491097	Eh
Final Single Point Energy	-2093.81307155
Nuclear Repulsion	3508.23309537	Eh
Dispersion correction	-0.028160582	Eh

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