butafenacil_CONF445_gas

Title:	butafenacil_CONF445_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365046
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_CONF445_gas
Cl	3.283009	-2.529717	0.432833
F	-7.099101	-0.433174	0.421390
F	-6.694400	1.264252	-0.849581
F	-7.039113	-0.669143	-1.707787
O	3.529728	0.045261	-0.718989
O	4.260373	1.492985	1.383034
O	-2.331688	-0.000023	1.650276
O	-2.407815	-1.929389	-2.453274
O	4.936833	3.182714	0.073084
O	1.943622	1.590356	-0.441410
N	-2.359712	-0.956831	-0.400205
N	-4.280823	0.087055	0.483972
C	4.561514	1.022667	-0.914771
C	-0.987240	-1.315299	-0.236900
C	-4.986139	-0.341785	-0.614416
C	-2.945752	-0.273320	0.653037
C	4.424172	1.702768	-2.268060
C	5.862723	0.226065	-0.837789
C	1.347587	-0.690698	-0.247861
C	0.000356	-0.370831	-0.408756
C	-2.999802	-1.349153	-1.580366
C	-4.410587	-1.017665	-1.618019
C	4.581011	2.049257	0.220511
C	-0.651124	-2.613801	0.101684
C	2.296303	0.441182	-0.465635
C	1.674952	-1.999901	0.113750
C	-4.862378	0.870080	1.574177
C	0.675307	-2.950244	0.280375
C	-6.469163	-0.041370	-0.687066
C	4.339733	2.318280	2.550508
C	5.732406	2.340750	3.089714
C	6.479387	3.433502	3.148029
H	4.391724	0.948533	-3.054745
H	3.531842	2.319910	-2.334972
H	5.284993	2.342378	-2.452386
H	6.716791	0.893819	-0.943570
H	5.951552	-0.304204	0.109349
H	5.901526	-0.505093	-1.645405
H	-0.262240	0.645122	-0.670055
H	-4.966431	-1.350322	-2.478805
H	-1.420386	-3.361961	0.237004
H	-5.375704	0.235438	2.293502
H	-4.059388	1.384026	2.088302
H	-5.545508	1.618765	1.190581
H	0.943771	-3.958500	0.561323
H	3.654760	1.855085	3.261124
H	3.981210	3.325775	2.335826
H	6.126108	1.395175	3.448886
H	7.479866	3.415002	3.558185
H	6.120761	4.386221	2.779904

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	1.722895
F2	C29	1.333794
F3	C29	1.334838
F4	C29	1.326956
O5	C25	1.319954
O5	C13	1.434655
O6	C30	1.431924
O6	C23	1.328046
O7	C16	1.202602
O8	C21	1.203782
O9	C23	1.197109
O10	C25	1.202319
N11	C21	1.398718
N11	C14	1.427882
N11	C16	1.385622
N12	C16	1.393150
N12	C15	1.373983
N12	C27	1.462833
C13	C17	1.520786
C13	C18	1.527628
C13	C23	1.530729
C14	C24	1.383373
C14	C20	1.377280
C15	C29	1.514889
C15	C22	1.339885
C17	H34	1.087012
C17	H35	1.088159
C17	H33	1.090319
C18	H36	1.089274
C18	H38	1.090111
C18	H37	1.089103
C19	C26	1.397119
C19	C20	1.393999
C19	C25	1.492863
C20	H39	1.081385
C21	C22	1.449695
C22	H40	1.077300
C24	C28	1.380052
C24	H41	1.081582
C26	C28	1.389318
C27	H43	1.083170
C27	H44	1.083670
C27	H42	1.087981
C28	H45	1.080548
C30	C31	1.493582
C30	H46	1.090281
C30	H47	1.090721
C31	C32	1.324948
C31	H48	1.085411
C32	H50	1.082498
C32	H49	1.081447

Total SCF energy

	Value	Units
Total Energy	-2093.78356995	Eh
Nuclear Repulsion	3473.73640063	Eh
Electronic Energy	-5567.51997058	Eh
One Electron Energy	-9784.74683981	Eh
Two Electron Energy	4217.22686923	Eh
Potential Energy	-4180.69448660	Eh
Kinetic Energy	2086.91091665	Eh
Virial Ratio	2.00329322
Dispersion correction	-0.027208813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.37205	-52.12347	-0.75142
y	17.53658	-17.98502	-0.44844
z	9.20578	-8.41359	0.79219
μ [Debye]			3.00030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78356995	Eh
Final Single Point Energy	-2093.81077876
Nuclear Repulsion	3473.73640063	Eh
Dispersion correction	-0.027208813	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License