Flufenoxuron_CONF19_octanol

Title:	Flufenoxuron_CONF19_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343636
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_CONF19_octanol
Cl	3.250616	1.261461	-1.995830
F	-0.160346	-0.591782	1.659311
F	7.356205	0.754980	2.337019
F	8.617936	0.214571	0.685427
F	7.607783	2.113316	0.690255
F	-6.052527	2.173112	-0.764161
F	-6.827371	-1.866236	1.455240
O	3.130392	-1.672808	-1.573414
O	-1.920370	1.368520	0.567303
O	-4.789788	-1.389153	-0.488682
N	-2.181081	-0.737701	-0.244362
N	-4.009815	0.522718	0.469497
C	1.839272	-1.424367	-1.198571
C	4.145518	-1.046080	-0.921434
C	-0.830409	-0.955690	-0.560471
C	6.299516	0.184128	0.319732
C	1.501936	-1.077666	0.100497
C	0.863119	-1.571057	-2.173140
C	0.170024	-0.868145	0.396546
C	-0.457918	-1.325144	-1.847601
C	4.335821	0.327034	-1.040317
C	5.037590	-1.798168	-0.173007
C	5.408486	0.945499	-0.420545
C	6.116539	-1.188947	0.440902
C	7.468453	0.823207	1.003729
C	-6.384068	0.135623	0.335053
C	-2.624655	0.426923	0.267366
C	-4.992376	-0.323983	0.060114
C	-6.884206	1.347254	-0.122914
C	-7.281562	-0.705301	0.982770
C	-8.202764	1.718255	0.036142
C	-8.605562	-0.374595	1.174101
C	-9.058009	0.843569	0.688118
H	2.242388	-0.987121	0.885909
H	1.136872	-1.849400	-3.182093
H	-1.221497	-1.411511	-2.610262
H	4.886232	-2.866085	-0.083859
H	5.534285	2.013462	-0.532400
H	6.804307	-1.794994	1.016293
H	-2.865738	-1.424056	-0.541484
H	-4.282464	1.373787	0.944664
H	-8.552340	2.666607	-0.348838
H	-9.268222	-1.055535	1.690924
H	-10.095969	1.116172	0.821318

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	1.721577
F2	C19	1.334202
F3	C25	1.339745
F4	C25	1.339054
F5	C25	1.334938
F6	C29	1.336012
F7	C30	1.333149
O8	C13	1.367195
O8	C14	1.359539
O9	C27	1.213501
O10	C28	1.215239
N11	H40	1.013962
N11	C15	1.404193
N11	C27	1.347209
N12	H41	1.012146
N12	C27	1.403104
N12	C28	1.360119
C13	C18	1.387147
C13	C17	1.386209
C14	C22	1.386208
C14	C21	1.391327
C15	C20	1.389946
C15	C19	1.387232
C16	C23	1.386229
C16	C25	1.497561
C16	C24	1.390503
C17	H34	1.083208
C17	C19	1.380411
C18	H35	1.081851
C18	C20	1.382602
C20	H36	1.082665
C21	C23	1.384639
C22	C24	1.382811
C22	H37	1.082268
C23	H38	1.081148
C24	H39	1.082309
C26	C29	1.388496
C26	C30	1.390031
C26	C28	1.491186
C29	C31	1.378962
C30	C32	1.378024
C31	H42	1.081566
C31	C33	1.386215
C32	H43	1.081621
C32	C33	1.387376
C33	H44	1.081395

Solvation input


CPCM Dielectric	-0.03850175Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2201.57896389	Eh
Nuclear Repulsion	3334.14875971	Eh
Electronic Energy	-5535.72772359	Eh
One Electron Energy	-9660.45923063	Eh
Two Electron Energy	4124.73150704	Eh
Potential Energy	-4396.08645502	Eh
Kinetic Energy	2194.50749113	Eh
Virial Ratio	2.00322235
Dispersion correction	-0.021542695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.00068	26.54284	-2.45785
y	-8.21679	7.65606	-0.56073
z	-4.70745	4.55596	-0.15149
μ [Debye]			6.41942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.57896389	Eh
Final Single Point Energy	-2201.60050658
CPCM Dielectric	-0.03850175	Eh
Nuclear Repulsion	3334.14875971	Eh
Dispersion correction	-0.021542695	Eh

Report data

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