Flucycloxuron_E_CONF300_water

Title:	Flucycloxuron_E_CONF300_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343884
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF300_water
Cl	-6.084023	-3.531909	3.370655
F	6.693148	1.689829	-2.131013
F	5.760339	-0.778205	1.719569
O	-4.329457	1.269406	-0.361487
O	2.613537	2.574621	1.842035
O	4.131072	0.457684	-1.376733
N	-4.228880	0.678286	-1.596827
N	1.981349	1.524882	-0.083648
N	4.195697	1.517274	0.642224
C	-4.499675	-1.253844	-2.886284
C	-4.055655	-2.690478	-2.963426
C	-5.476969	-2.345451	-3.234266
C	-4.553452	-0.554376	-1.589250
C	-4.943099	-1.288946	-0.361053
C	-6.281676	-1.498363	-0.049818
C	-3.960533	-1.766623	0.500890
C	-6.640467	-2.187977	1.099192
C	-4.304877	-2.459615	1.650256
C	-5.645783	-2.664185	1.937092
C	-3.630908	2.509234	-0.360354
C	-2.145951	2.310921	-0.277973
C	-1.513079	2.222323	0.955821
C	-1.374051	2.142362	-1.423278
C	0.609570	1.817888	-0.091525
C	-0.152486	1.977620	1.062386
C	-0.014734	1.899624	-1.334266
C	2.867794	1.917638	0.849372
C	6.183103	0.482343	-0.202275
C	4.737820	0.802307	-0.380152
C	7.120415	0.924164	-1.125372
C	6.649354	-0.307001	0.839138
C	8.461471	0.622937	-1.025503
C	7.979232	-0.643879	0.976498
C	8.879692	-0.167642	0.035056
H	-4.191009	-0.614305	-3.704274
H	-3.824572	-3.202814	-2.037931
H	-3.417184	-2.958264	-3.794603
H	-5.831077	-2.366634	-4.256211
H	-6.218665	-2.629531	-2.499208
H	-7.057940	-1.122542	-0.703730
H	-2.914338	-1.606390	0.273483
H	-7.684149	-2.347567	1.332999
H	-3.534887	-2.832276	2.311825
H	-3.903193	3.095087	-1.242161
H	-3.996280	3.036600	0.521459
H	-2.091891	2.342143	1.863084
H	-1.834079	2.207620	-2.400361
H	0.289596	1.893105	2.041949
H	0.570915	1.774521	-2.236496
H	2.354967	1.085323	-0.918322
H	4.816866	1.812790	1.385404
H	9.162075	0.996799	-1.759697
H	8.301596	-1.268796	1.797899
H	9.926977	-0.419079	0.127996

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	C19	1.732080
F2	C30	1.334209
F3	C31	1.336989
O4	C20	1.423076
O4	N7	1.373173
O5	C27	1.217232
O6	C29	1.216586
N7	C13	1.274700
N8	C27	1.345574
N8	C24	1.402745
N8	H50	1.014635
N9	C27	1.402329
N9	H51	1.012668
N9	C29	1.360268
C10	C13	1.474600
C10	H35	1.083232
C10	C11	1.505663
C10	C12	1.505922
C11	H37	1.081762
C11	H36	1.082787
C11	C12	1.487458
C12	H38	1.081764
C12	H39	1.082185
C13	C14	1.483201
C14	C15	1.390148
C14	C16	1.391602
C15	H40	1.082325
C15	C17	1.387272
C16	H41	1.082549
C16	C18	1.385588
C17	C19	1.385008
C17	H42	1.081391
C18	C19	1.386417
C18	H43	1.081404
C20	C21	1.500404
C20	H45	1.090507
C20	H44	1.093136
C21	C23	1.391390
C21	C22	1.389469
C22	C25	1.386524
C22	H46	1.082823
C23	H47	1.081931
C23	C26	1.383686
C24	C26	1.393141
C24	C25	1.392032
C25	H48	1.078018
C26	H49	1.082892
C28	C31	1.387442
C28	C30	1.387756
C28	C29	1.490926
C30	C32	1.378094
C31	C33	1.378742
C32	H52	1.081508
C32	C34	1.387339
C33	H53	1.081268
C33	C34	1.387063
C34	H54	1.081048

Solvation input


CPCM Dielectric	-0.05044160Eh
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	-2014.65175742	Eh
Nuclear Repulsion	3324.51402216	Eh
Electronic Energy	-5339.16577958	Eh
One Electron Energy	-9369.09288223	Eh
Two Electron Energy	4029.92710265	Eh
Potential Energy	-4022.32253204	Eh
Kinetic Energy	2007.67077462	Eh
Virial Ratio	2.00347716
Dispersion correction	-0.025727118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.00427	25.42148	2.41721
y	0.80678	-1.74416	-0.93738
z	-17.05314	16.17891	-0.87423
μ [Debye]			6.95444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65175742	Eh
Final Single Point Energy	-2014.67748454
CPCM Dielectric	-0.0504416	Eh
Nuclear Repulsion	3324.51402216	Eh
Dispersion correction	-0.025727118	Eh

Report data

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