Flufenoxuron_CONF28_water

Title:	Flufenoxuron_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343614
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_CONF28_water
Cl	3.584764	-0.949754	2.217747
F	-1.295465	-3.217286	-0.069597
F	6.909871	2.910591	-0.297144
F	7.975963	1.665942	1.089644
F	8.347441	1.486166	-1.019991
F	-5.618511	2.209177	1.425890
F	-6.992493	-0.772775	-1.883632
O	3.217025	-2.093823	-0.481145
O	-2.533301	-1.222686	1.735586
O	-4.322606	0.528282	-1.554076
N	-2.135114	-0.604244	-0.411171
N	-4.235075	-0.317018	0.562479
C	1.918526	-1.661722	-0.455116
C	4.217484	-1.169600	-0.393145
C	-0.772733	-0.954250	-0.401341
C	6.301937	0.646017	-0.211826
C	0.959324	-2.643635	-0.246055
C	1.553204	-0.337605	-0.648564
C	-0.366576	-2.272592	-0.237699
C	0.210147	0.001096	-0.607388
C	4.512735	-0.559644	0.822058
C	4.970149	-0.867247	-1.513564
C	5.550422	0.348117	0.916898
C	6.015598	0.037242	-1.426101
C	7.387704	1.671924	-0.110586
C	-6.264600	0.690239	-0.219664
C	-2.908082	-0.750562	0.678064
C	-4.847770	0.303732	-0.480954
C	-6.605910	1.647613	0.722130
C	-7.298202	0.149505	-0.969589
C	-7.907490	2.048095	0.937171
C	-8.614768	0.514705	-0.791585
C	-8.907696	1.469227	0.170782
H	1.241017	-3.679210	-0.103161
H	2.288390	0.435683	-0.825084
H	-0.081384	1.033799	-0.746187
H	4.737308	-1.345097	-2.455829
H	5.760478	0.811138	1.871418
H	6.588840	0.259301	-2.315313
H	-2.513150	-0.122970	-1.218887
H	-4.782899	-0.474743	1.399877
H	-8.132768	2.798843	1.681228
H	-9.392989	0.062289	-1.390011
H	-9.934868	1.769041	0.324075

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	1.720832
F2	C19	1.335492
F3	C25	1.340680
F4	C25	1.336651
F5	C25	1.335147
F6	C29	1.336259
F7	C30	1.333991
O8	C14	1.364863
O8	C13	1.368754
O9	C27	1.217257
O10	C28	1.215652
N11	H40	1.013381
N11	C15	1.406657
N11	C27	1.343622
N12	C27	1.400796
N12	H41	1.013027
N12	C28	1.359955
C13	C18	1.387144
C13	C17	1.388499
C14	C21	1.391380
C14	C22	1.383207
C15	C19	1.389161
C15	C20	1.386072
C16	C25	1.497206
C16	C23	1.388358
C16	C24	1.388186
C17	H34	1.082675
C17	C19	1.376864
C18	C20	1.385719
C18	H35	1.081495
C20	H36	1.082003
C21	C23	1.381962
C22	H37	1.081859
C22	C24	1.385176
C23	H38	1.081490
C24	H39	1.081025
C26	C30	1.386764
C26	C28	1.491666
C26	C29	1.385653
C29	C31	1.378673
C30	C32	1.377825
C31	H42	1.080738
C31	C33	1.386670
C32	C33	1.386748
C32	H43	1.080936
C33	H44	1.080958

Solvation input


CPCM Dielectric	-0.04679202Eh
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	-2201.56758655	Eh
Nuclear Repulsion	3317.94043320	Eh
Electronic Energy	-5519.50801975	Eh
One Electron Energy	-9627.80648852	Eh
Two Electron Energy	4108.29846877	Eh
Potential Energy	-4396.07984451	Eh
Kinetic Energy	2194.51225796	Eh
Virial Ratio	2.00321499
Dispersion correction	-0.021538616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.96736	25.03511	-1.93225
y	-1.08337	2.21782	1.13445
z	-5.85479	4.95931	-0.89547
μ [Debye]			6.13328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56758655	Eh
Final Single Point Energy	-2201.58912517
CPCM Dielectric	-0.04679202	Eh
Nuclear Repulsion	3317.9404332	Eh
Dispersion correction	-0.021538616	Eh

Report data

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