butafenacil_CONF122_gas

Title:	butafenacil_CONF122_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365119
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_CONF122_gas
Cl	3.310888	-2.920443	0.667496
F	-6.932093	-0.435504	-0.425499
F	-6.355104	1.641920	-0.313857
F	-6.383702	0.634280	-2.202984
O	2.434727	1.167190	-0.597578
O	4.383381	1.453194	1.141256
O	-2.372764	-0.498834	1.881847
O	-1.830660	-0.982874	-2.595187
O	5.797509	2.216651	-0.416650
O	3.849205	-0.536413	-0.900771
N	-2.108299	-0.785136	-0.346788
N	-4.162579	-0.049695	0.553631
C	3.442262	2.137017	-0.914238
C	-0.788481	-1.280466	-0.116416
C	-4.653792	0.055793	-0.725585
C	-2.844519	-0.443571	0.776492
C	2.834329	3.476125	-0.503710
C	3.779059	2.129569	-2.397423
C	1.603369	-0.975564	-0.223840
C	0.307303	-0.499126	-0.415509
C	-2.547572	-0.693142	-1.672761
C	-3.915183	-0.232008	-1.805707
C	4.694776	1.914552	-0.062547
C	-0.614411	-2.554586	0.395042
C	2.762390	-0.124627	-0.610632
C	1.768156	-2.256054	0.309845
C	-4.923366	0.316481	1.748577
C	0.660440	-3.033727	0.618860
C	-6.094830	0.482070	-0.917310
C	5.445112	1.139508	2.027768
C	4.903799	0.408999	3.208706
C	3.652411	0.013045	3.388092
H	1.947680	3.685776	-1.102595
H	2.549926	3.482221	0.547763
H	3.550747	4.278872	-0.673214
H	4.446302	2.956976	-2.631129
H	4.268808	1.210599	-2.709305
H	2.867042	2.257951	-2.981323
H	0.157449	0.493378	-0.814721
H	-4.306557	-0.152769	-2.806322
H	-1.470562	-3.173480	0.627033
H	-5.937902	-0.062322	1.698431
H	-4.440652	-0.133935	2.606988
H	-4.939008	1.395177	1.892743
H	0.803908	-4.020058	1.036144
H	5.953562	2.055910	2.345747
H	6.194224	0.525503	1.518351
H	5.648793	0.187687	3.966109
H	3.369069	-0.525211	4.281470
H	2.867598	0.203372	2.669573

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	1.717367
F2	C29	1.335975
F3	C29	1.333098
F4	C29	1.326489
O5	C25	1.332788
O5	C13	1.433864
O6	C23	1.326258
O6	C30	1.418300
O7	C16	1.203086
O8	C21	1.203652
O9	C23	1.196943
O10	C25	1.197879
N11	C14	1.428406
N11	C21	1.399867
N11	C16	1.385801
N12	C27	1.463140
N12	C15	1.374340
N12	C16	1.393588
C13	C18	1.520962
C13	C23	1.530902
C13	C17	1.526868
C14	C24	1.383933
C14	C20	1.378656
C15	C29	1.514946
C15	C22	1.339790
C17	H35	1.089215
C17	H34	1.089274
C17	H33	1.090304
C18	H36	1.088317
C18	H38	1.090503
C18	H37	1.087028
C19	C26	1.397007
C19	C20	1.394101
C19	C25	1.488970
C20	H39	1.080227
C21	C22	1.449372
C22	H40	1.077350
C24	H41	1.081593
C24	C28	1.380187
C26	C28	1.388272
C27	H43	1.082939
C27	H44	1.088400
C27	H42	1.084108
C28	H45	1.080536
C30	C31	1.490395
C30	H47	1.094384
C30	H46	1.095182
C31	C32	1.324738
C31	H48	1.085198
C32	H50	1.080937
C32	H49	1.080799

Total SCF energy

	Value	Units
Total Energy	-2093.78407856	Eh
Nuclear Repulsion	3537.61678160	Eh
Electronic Energy	-5631.40086016	Eh
One Electron Energy	-9912.16263284	Eh
Two Electron Energy	4280.76177268	Eh
Potential Energy	-4180.68519750	Eh
Kinetic Energy	2086.90111894	Eh
Virial Ratio	2.00329817
Dispersion correction	-0.028430242	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.28926	-38.40773	-2.11847
y	16.56902	-16.03746	0.53157
z	11.19047	-10.19298	0.99749
μ [Debye]			6.10321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78407856	Eh
Final Single Point Energy	-2093.81250881
Nuclear Repulsion	3537.6167816	Eh
Dispersion correction	-0.028430242	Eh

Report data

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