Flufenoxuron_CONF25_water

Title:	Flufenoxuron_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343615
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H11ClF6N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
Flufenoxuron_CONF25_water
Cl	3.365170	1.217140	-2.235962
F	-0.132996	0.078246	1.346192
F	7.632801	2.182658	0.557845
F	7.081636	1.124593	2.345558
F	8.520341	0.273005	1.000380
F	-5.964193	2.590197	-0.332715
F	-6.821439	-1.861120	0.804426
O	3.157500	-1.671382	-1.590053
O	-2.354707	-1.613453	1.594175
O	-4.543880	0.338628	-1.294935
N	-2.171840	-0.601383	-0.432881
N	-4.173900	-0.570689	0.759665
C	1.860339	-1.397773	-1.243386
C	4.167052	-1.014256	-0.950247
C	-0.823830	-0.915808	-0.667890
C	6.270314	0.275150	0.313400
C	1.518135	-0.809407	-0.035637
C	0.884078	-1.753713	-2.162654
C	0.183935	-0.557699	0.215468
C	-0.444980	-1.523159	-1.860183
C	4.386747	0.342971	-1.161816
C	5.012619	-1.724096	-0.113515
C	5.432135	0.992204	-0.527663
C	6.067792	-1.085382	0.512916
C	7.377304	0.966904	1.047669
C	-6.336147	0.353571	0.231347
C	-2.834984	-0.976762	0.675151
C	-4.941789	0.036446	-0.185147
C	-6.811657	1.652804	0.094801
C	-7.239205	-0.597207	0.686715
C	-8.105557	2.008181	0.406303
C	-8.547594	-0.292789	0.997302
C	-8.969822	1.020120	0.855348
H	2.256750	-0.522650	0.702488
H	1.159537	-2.207455	-3.105061
H	-1.209632	-1.800443	-2.573978
H	4.842075	-2.781298	0.040446
H	5.576886	2.049009	-0.703955
H	6.717216	-1.658925	1.160725
H	-2.700415	-0.172158	-1.184617
H	-4.597071	-0.776574	1.656170
H	-8.430922	3.033834	0.299236
H	-9.221585	-1.066796	1.337656
H	-9.991083	1.278803	1.097644

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	C21	1.720924
F2	C19	1.335443
F3	C25	1.335389
F4	C25	1.340448
F5	C25	1.338008
F6	C29	1.334043
F7	C30	1.336361
O8	C13	1.370280
O8	C14	1.363951
O9	C27	1.216818
O10	C28	1.217076
N11	C27	1.344769
N11	C15	1.404003
N11	H40	1.014265
N12	H41	1.012513
N12	C27	1.401690
N12	C28	1.360491
C13	C18	1.387383
C13	C17	1.386339
C14	C22	1.385271
C14	C21	1.391076
C15	C20	1.390671
C15	C19	1.387139
C16	C23	1.387118
C16	C25	1.497699
C16	C24	1.389917
C17	C19	1.380761
C17	H34	1.082871
C18	H35	1.081615
C18	C20	1.382403
C20	H36	1.082166
C21	C23	1.384373
C22	C24	1.383388
C22	H37	1.081880
C23	H38	1.081142
C24	H39	1.081832
C26	C28	1.489386
C26	C29	1.390238
C26	C30	1.388111
C29	C31	1.377499
C30	C32	1.378774
C31	H42	1.081337
C31	C33	1.387393
C32	C33	1.386419
C32	H43	1.081292
C33	H44	1.081017

Solvation input


CPCM Dielectric	-0.04577225Eh
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	-2201.56712045	Eh
Nuclear Repulsion	3330.18486302	Eh
Electronic Energy	-5531.75198347	Eh
One Electron Energy	-9652.39059332	Eh
Two Electron Energy	4120.63860985	Eh
Potential Energy	-4396.05158152	Eh
Kinetic Energy	2194.48446107	Eh
Virial Ratio	2.00322748
Dispersion correction	-0.021449089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.85575	26.48620	-2.36955
y	-10.07515	9.95373	-0.12142
z	-3.35267	3.21085	-0.14182
μ [Debye]			6.04159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56712045	Eh
Final Single Point Energy	-2201.58856954
CPCM Dielectric	-0.04577225	Eh
Nuclear Repulsion	3330.18486302	Eh
Dispersion correction	-0.021449089	Eh

Report data

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