Flufenoxuron_CONF21_water

Title:	Flufenoxuron_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343617
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_CONF21_water
Cl	3.157604	1.285354	-1.844924
F	-0.225343	-0.528851	1.607492
F	7.234897	2.121038	1.356798
F	7.999235	0.208850	1.973048
F	8.494165	0.993563	0.033008
F	-6.036346	0.113908	2.646370
F	-6.882441	0.058682	-1.944331
O	3.137598	-1.681493	-1.533482
O	-1.972092	1.369064	0.405128
O	-4.830954	-1.482145	-0.464645
N	-2.209031	-0.772220	-0.313232
N	-4.051917	0.499393	0.349942
C	1.834962	-1.438035	-1.182596
C	4.147243	-1.038254	-0.881793
C	-0.850347	-0.982018	-0.606321
C	6.304739	0.208839	0.339618
C	1.472113	-1.059775	0.100324
C	0.877865	-1.622588	-2.169233
C	0.133331	-0.851828	0.363091
C	-0.452308	-1.385713	-1.874732
C	4.291351	0.345942	-0.950949
C	5.089792	-1.789346	-0.199058
C	5.362665	0.970854	-0.338843
C	6.174168	-1.172100	0.401180
C	7.503962	0.882200	0.931670
C	-6.413072	0.078009	0.340772
C	-2.667968	0.404079	0.151390
C	-5.028822	-0.396115	0.044187
C	-6.878339	0.306424	1.626859
C	-7.315519	0.261603	-0.697549
C	-8.172048	0.705270	1.887711
C	-8.615625	0.667966	-0.488905
C	-9.033370	0.886718	0.815983
H	2.198108	-0.938357	0.895045
H	1.172253	-1.925685	-3.164603
H	-1.199869	-1.507086	-2.647794
H	4.979373	-2.864666	-0.151592
H	5.454753	2.046298	-0.410693
H	6.903813	-1.782593	0.915705
H	-2.880120	-1.473921	-0.603889
H	-4.340246	1.394465	0.725231
H	-8.498891	0.867801	2.905625
H	-9.284930	0.813018	-1.325884
H	-10.049808	1.204199	1.001033

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	1.722518
F2	C19	1.334727
F3	C25	1.337105
F4	C25	1.335352
F5	C25	1.341826
F6	C29	1.336195
F7	C30	1.335365
O8	C13	1.370859
O8	C14	1.363025
O9	C27	1.216480
O10	C28	1.215534
N11	H40	1.013522
N11	C15	1.405681
N11	C27	1.345428
N12	H41	1.012487
N12	C27	1.401365
N12	C28	1.360060
C13	C18	1.386920
C13	C17	1.385866
C14	C22	1.385159
C14	C21	1.393395
C15	C20	1.389342
C15	C19	1.387203
C16	C25	1.497356
C16	C23	1.388697
C16	C24	1.388464
C17	H34	1.083232
C17	C19	1.380082
C18	H35	1.081339
C18	C20	1.382823
C20	H36	1.082222
C21	C23	1.383077
C22	C24	1.384612
C22	H37	1.082016
C23	H38	1.081768
C24	H39	1.081582
C26	C29	1.386603
C26	C28	1.492952
C26	C30	1.387886
C29	C31	1.378697
C30	C32	1.378020
C31	H42	1.081384
C31	C33	1.386867
C32	H43	1.081454
C32	C33	1.387478
C33	H44	1.080826

Solvation input


CPCM Dielectric	-0.04598642Eh
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	-2201.56657650	Eh
Nuclear Repulsion	3333.65596118	Eh
Electronic Energy	-5535.22253768	Eh
One Electron Energy	-9659.53304098	Eh
Two Electron Energy	4124.31050330	Eh
Potential Energy	-4396.04507491	Eh
Kinetic Energy	2194.47849841	Eh
Virial Ratio	2.00322996
Dispersion correction	-0.021585664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.74675	26.34206	-2.40469
y	-8.36112	7.76245	-0.59867
z	-4.45588	4.34701	-0.10887
μ [Debye]			6.30488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2201.5665765	Eh
Final Single Point Energy	-2201.58816216
CPCM Dielectric	-0.04598642	Eh
Nuclear Repulsion	3333.65596118	Eh
Dispersion correction	-0.021585664	Eh

Report data

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