butafenacil_CONF274_water

Title:	butafenacil_CONF274_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364718
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_CONF274_water
Cl	3.461439	-3.362590	-0.784046
F	-6.611222	0.018894	0.119713
F	-5.717158	1.655328	1.209741
F	-5.933321	1.766092	-0.917808
O	3.656093	-0.428351	0.633183
O	3.003745	2.096149	1.018534
O	-2.010491	-1.622388	1.732541
O	-1.630673	0.114441	-2.428545
O	4.903895	2.777834	0.042114
O	3.243349	0.407550	-1.401730
N	-1.864235	-0.832949	-0.379241
N	-3.796157	-0.480509	0.913681
C	4.735100	0.508320	0.864876
C	-0.581237	-1.448407	-0.491757
C	-4.285611	0.313562	-0.092978
C	-2.527725	-1.014648	0.820605
C	5.958633	0.146043	0.043977
C	5.036614	0.405309	2.354198
C	1.804478	-1.253574	-0.523959
C	0.553177	-0.661807	-0.438204
C	-2.308045	-0.040429	-1.430785
C	-3.604211	0.550238	-1.223754
C	4.231451	1.924743	0.562857
C	-0.482133	-2.820398	-0.655629
C	2.988086	-0.351066	-0.501117
C	1.902954	-2.629477	-0.664856
C	-4.503315	-0.725979	2.175856
C	0.765110	-3.416490	-0.740184
C	-5.650264	0.944473	0.084584
C	2.300391	3.327654	0.747239
C	1.611079	3.243161	-0.575158
C	0.297042	3.094020	-0.693228
H	6.218773	-0.896410	0.227108
H	5.819389	0.284903	-1.025644
H	6.806618	0.752899	0.357402
H	4.155111	0.593324	2.965737
H	5.417840	-0.588633	2.588563
H	5.803195	1.130030	2.625308
H	0.471178	0.411588	-0.316652
H	-3.994161	1.174071	-2.011981
H	-1.372391	-3.431968	-0.716249
H	-4.332342	0.079469	2.886308
H	-5.564968	-0.858300	2.008024
H	-4.138541	-1.651165	2.604370
H	0.845424	-4.486951	-0.867767
H	2.988157	4.172484	0.795846
H	1.580660	3.422909	1.558055
H	2.234332	3.299703	-1.461550
H	-0.180016	3.029700	-1.662615
H	-0.351172	3.039345	0.173899

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	1.726423
F2	C29	1.334680
F3	C29	1.332579
F4	C29	1.326638
O5	C13	1.447512
O5	C25	1.318652
O6	C30	1.443923
O6	C23	1.320713
O7	C16	1.211819
O8	C21	1.215871
O9	C23	1.204624
O10	C25	1.204891
N11	C16	1.383063
N11	C14	1.427422
N11	C21	1.389532
N12	C16	1.379452
N12	C27	1.467451
N12	C15	1.372398
C13	C23	1.533340
C13	C18	1.523024
C13	C17	1.517285
C14	C20	1.381486
C14	C24	1.385292
C15	C29	1.513887
C15	C22	1.341259
C17	H33	1.089917
C17	H34	1.087548
C17	H35	1.088847
C18	H37	1.090037
C18	H38	1.089205
C18	H36	1.089209
C19	C25	1.488614
C19	C26	1.386600
C19	C20	1.386830
C20	H39	1.083363
C21	C22	1.439373
C22	H40	1.078207
C24	C28	1.384951
C24	H41	1.081782
C26	C28	1.385551
C27	H44	1.082891
C27	H43	1.082951
C27	H42	1.087529
C28	H45	1.081025
C30	H46	1.090469
C30	H47	1.088351
C30	C31	1.493661
C31	H48	1.085049
C31	C32	1.327734
C32	H49	1.082327
C32	H50	1.084011

Solvation input


CPCM Dielectric	-0.05860185Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2093.80461171	Eh
Nuclear Repulsion	3594.99150333	Eh
Electronic Energy	-5688.79611504	Eh
One Electron Energy	-10027.23889343	Eh
Two Electron Energy	4338.44277839	Eh
Potential Energy	-4180.63436449	Eh
Kinetic Energy	2086.82975278	Eh
Virial Ratio	2.00334232
Dispersion correction	-0.030127765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.51884	-36.34908	-2.83025
y	10.47677	-11.05026	-0.57349
z	11.07616	-8.63735	2.43881
μ [Debye]			9.60753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.80461171	Eh
Final Single Point Energy	-2093.83473948
CPCM Dielectric	-0.05860185	Eh
Nuclear Repulsion	3594.99150333	Eh
Dispersion correction	-0.030127765	Eh

Report data

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