butafenacil_CONF148_gas

Title:	butafenacil_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365111
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_CONF148_gas
Cl	3.362359	-3.070500	-0.702049
F	-6.481086	1.112907	-1.195645
F	-6.920541	-0.385327	0.269327
F	-6.176004	1.545364	0.882735
O	3.808655	-0.370081	0.092640
O	3.934484	2.210432	-0.497109
O	-2.303808	-1.708244	1.752357
O	-1.938119	-0.020560	-2.437795
O	5.327614	2.641496	1.206616
O	2.366137	0.564094	1.518002
N	-2.107673	-0.842287	-0.326316
N	-4.093378	-0.574238	0.919027
C	4.934948	0.357149	0.599086
C	-0.777345	-1.356657	-0.407006
C	-4.645789	0.082173	-0.155591
C	-2.798747	-1.088091	0.848598
C	6.068181	0.009334	-0.366883
C	5.292411	-0.072901	2.014267
C	1.583472	-1.107283	0.037620
C	0.272373	-0.644676	0.130833
C	-2.606033	-0.170784	-1.447674
C	-3.968969	0.296802	-1.292151
C	4.728066	1.871433	0.514229
C	-0.541947	-2.562054	-1.043407
C	2.619810	-0.220918	0.643013
C	1.808177	-2.332837	-0.592848
C	-4.819665	-0.850887	2.158527
C	0.746389	-3.051171	-1.126245
C	-6.069942	0.592016	-0.046490
C	3.861213	3.583831	-0.858553
C	2.831648	4.376323	-0.124725
C	2.009605	3.952872	0.822077
H	6.975845	0.541527	-0.086094
H	6.274103	-1.060320	-0.328832
H	5.814312	0.271422	-1.393587
H	6.248267	0.361230	2.300669
H	4.553394	0.239048	2.747733
H	5.390624	-1.158345	2.050858
H	0.087072	0.296492	0.629963
H	-4.403687	0.814867	-2.130666
H	-1.361119	-3.125107	-1.469648
H	-5.355491	0.027517	2.501679
H	-5.511951	-1.681767	2.035952
H	-4.096774	-1.120347	2.919029
H	0.935308	-4.000793	-1.606071
H	3.625395	3.581864	-1.925371
H	4.839478	4.060289	-0.744460
H	2.785381	5.411870	-0.448884
H	1.303128	4.635605	1.273633
H	2.007764	2.938633	1.193598

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	1.723819
F2	C29	1.326998
F3	C29	1.333589
F4	C29	1.335508
O5	C13	1.433139
O5	C25	1.318527
O6	C30	1.422053
O6	C23	1.329473
O7	C16	1.202637
O8	C21	1.203751
O9	C23	1.196601
O10	C25	1.202580
N11	C14	1.428587
N11	C16	1.385072
N11	C21	1.398829
N12	C15	1.375077
N12	C16	1.394659
N12	C27	1.463006
C13	C18	1.521664
C13	C17	1.529146
C13	C23	1.530705
C14	C20	1.377714
C14	C24	1.383257
C15	C29	1.516593
C15	C22	1.340119
C17	H33	1.089002
C17	H35	1.089615
C17	H34	1.089959
C18	H36	1.088190
C18	H38	1.090492
C18	H37	1.086936
C19	C26	1.396411
C19	C25	1.492025
C19	C20	1.393440
C20	H39	1.081325
C21	C22	1.449282
C22	H40	1.077255
C24	C28	1.380546
C24	H41	1.081551
C26	C28	1.388492
C27	H44	1.083302
C27	H43	1.088414
C27	H42	1.084646
C28	H45	1.080604
C30	C31	1.492163
C30	H47	1.094090
C30	H46	1.092572
C31	C32	1.323442
C31	H48	1.086083
C32	H50	1.080144
C32	H49	1.081266

Total SCF energy

	Value	Units
Total Energy	-2093.78339118	Eh
Nuclear Repulsion	3514.81247621	Eh
Electronic Energy	-5608.59586738	Eh
One Electron Energy	-9866.68651417	Eh
Two Electron Energy	4258.09064679	Eh
Potential Energy	-4180.66694762	Eh
Kinetic Energy	2086.88355645	Eh
Virial Ratio	2.00330629
Dispersion correction	-0.028041397	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.10690	-43.14020	-1.03329
y	12.44448	-12.91614	-0.47166
z	7.52280	-7.90895	-0.38615
μ [Debye]			3.04938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78339118	Eh
Final Single Point Energy	-2093.81143257
Nuclear Repulsion	3514.81247621	Eh
Dispersion correction	-0.028041397	Eh

Report data

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