Flufenoxuron_CONF36_water

Title:	Flufenoxuron_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343608
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_CONF36_water
Cl	5.187271	-2.840089	1.424168
F	-0.420238	-0.187848	-1.685876
F	8.617530	0.511230	-0.687044
F	7.413288	0.732948	-2.452786
F	7.589619	2.362259	-1.066476
F	-6.386375	2.911684	-0.516857
F	-6.972420	-1.675611	0.173989
O	2.968522	-1.022869	1.518008
O	-2.702574	-1.698755	-1.084282
O	-4.678089	1.235720	1.016655
N	-2.346405	0.054598	0.320151
N	-4.456174	-0.372391	-0.579904
C	1.680217	-0.706698	1.174573
C	4.018414	-0.479460	0.857580
C	-0.998474	-0.223608	0.594236
C	6.282185	0.521977	-0.405762
C	1.276145	-0.620732	-0.149874
C	0.774098	-0.538804	2.208673
C	-0.049782	-0.348393	-0.413044
C	-0.558936	-0.317972	1.908697
C	5.172953	-1.251801	0.756524
C	4.012797	0.805440	0.332537
C	6.302841	-0.757096	0.132720
C	5.136694	1.300395	-0.303134
C	7.475666	1.032902	-1.146570
C	-6.616930	0.612285	-0.169183
C	-3.105774	-0.731313	-0.467229
C	-5.165488	0.524882	0.157430
C	-7.187690	1.847513	-0.455017
C	-7.478975	-0.475882	-0.125937
C	-8.533606	2.008115	-0.701047
C	-8.834058	-0.363251	-0.353555
C	-9.351843	0.889617	-0.643004
H	1.968922	-0.745561	-0.972671
H	1.100739	-0.599269	3.237926
H	-1.275644	-0.204566	2.711699
H	3.132370	1.428073	0.418137
H	7.183236	-1.382075	0.067712
H	5.101432	2.301004	-0.711180
H	-2.816511	0.745836	0.894900
H	-4.953579	-0.915470	-1.274793
H	-8.932213	2.986502	-0.931624
H	-9.469478	-1.236338	-0.299696
H	-10.411861	0.997049	-0.825718

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	1.722966
F2	C19	1.335333
F3	C25	1.336847
F4	C25	1.341665
F5	C25	1.336634
F6	C29	1.333563
F7	C30	1.336377
O8	C14	1.354153
O8	C13	1.370271
O9	C27	1.216252
O10	C28	1.217011
N11	H40	1.014468
N11	C15	1.403367
N11	C27	1.346946
N12	C27	1.401821
N12	H41	1.012530
N12	C28	1.360840
C13	C18	1.385136
C13	C17	1.387380
C14	C22	1.388045
C14	C21	1.392725
C15	C20	1.389211
C15	C19	1.389317
C16	C24	1.388746
C16	C25	1.494737
C16	C23	1.387954
C17	H34	1.082828
C17	C19	1.378952
C18	H35	1.081532
C18	C20	1.384100
C20	H36	1.082286
C21	C23	1.382212
C22	C24	1.382824
C22	H37	1.081735
C23	H38	1.081628
C24	H39	1.081186
C26	C29	1.390416
C26	C28	1.490302
C26	C30	1.388920
C29	C31	1.377612
C30	C32	1.378675
C31	H42	1.081339
C31	C33	1.387054
C32	H43	1.081175
C32	C33	1.386204
C33	H44	1.081001

Solvation input


CPCM Dielectric	-0.04620354Eh
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	-2201.56755379	Eh
Nuclear Repulsion	3277.34670240	Eh
Electronic Energy	-5478.91425618	Eh
One Electron Energy	-9546.25535860	Eh
Two Electron Energy	4067.34110242	Eh
Potential Energy	-4396.05514724	Eh
Kinetic Energy	2194.48759345	Eh
Virial Ratio	2.00322625
Dispersion correction	-0.020730262	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.33212	31.02513	-3.30699
y	2.67275	-1.51372	1.15903
z	6.14631	-5.74343	0.40288
μ [Debye]			8.96569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.56755379	Eh
Final Single Point Energy	-2201.58828405
CPCM Dielectric	-0.04620354	Eh
Nuclear Repulsion	3277.3467024	Eh
Dispersion correction	-0.020730262	Eh

Report data

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