Flucycloxuron_E_CONF325_water

Title:	Flucycloxuron_E_CONF325_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343867
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_CONF325_water
Cl	-3.855018	0.006235	5.161867
F	5.014943	-1.849022	0.893237
F	6.226907	1.298906	-2.342708
O	-4.934677	1.115562	-1.079579
O	1.691074	1.136526	1.391404
O	3.658428	0.044221	-2.081590
N	-4.753333	-0.161335	-1.589599
N	1.382014	0.895409	-0.860141
N	3.450730	0.510761	0.138545
C	-4.168473	-2.407737	-1.145868
C	-4.076784	-2.762799	-2.595459
C	-2.824761	-2.658816	-1.793500
C	-4.469272	-1.029648	-0.700459
C	-4.344194	-0.761781	0.750569
C	-5.387761	-0.213521	1.491212
C	-3.151325	-1.079040	1.395294
C	-5.245574	0.016530	2.850289
C	-2.989775	-0.837912	2.750455
C	-4.042723	-0.291516	3.466380
C	-4.131744	2.021591	-1.824002
C	-2.670705	1.783676	-1.569133
C	-1.827500	1.303860	-2.564078
C	-2.138793	1.963757	-0.297046
C	0.025601	1.203705	-1.017716
C	-0.499095	1.021639	-2.298091
C	-0.811665	1.684472	-0.009701
C	2.100009	0.869407	0.276462
C	5.564562	-0.245130	-0.717137
C	4.136760	0.104733	-0.963962
C	5.960821	-1.215414	0.193934
C	6.571675	0.361809	-1.458498
C	7.280415	-1.566107	0.384254
C	7.904821	0.053872	-1.295127
C	8.248720	-0.917053	-0.366077
H	-4.513957	-3.179761	-0.468415
H	-4.283915	-1.992069	-3.324626
H	-4.420541	-3.750147	-2.873992
H	-2.301028	-3.565121	-1.519740
H	-2.188203	-1.797423	-1.955432
H	-6.331906	0.021770	1.018562
H	-2.327531	-1.504847	0.837161
H	-6.065523	0.435088	3.417547
H	-2.053226	-1.075361	3.235985
H	-4.355475	1.947505	-2.893227
H	-4.439045	3.011432	-1.482935
H	-2.210699	1.140161	-3.564018
H	-2.769863	2.331980	0.503239
H	0.137491	0.646765	-3.090967
H	-0.451784	1.848450	0.992044
H	1.874368	0.626546	-1.706696
H	3.956012	0.561782	1.014356
H	7.542518	-2.332899	1.100040
H	8.657376	0.562452	-1.881772
H	9.289311	-1.175249	-0.227997

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	1.731637
F2	C30	1.336102
F3	C31	1.333733
O4	C20	1.421181
O4	N7	1.386893
O5	C27	1.217241
O6	C29	1.217192
N7	C13	1.274844
N8	C24	1.399904
N8	C27	1.344641
N8	H50	1.015557
N9	H51	1.012402
N9	C29	1.360521
N9	C27	1.404313
C10	C13	1.479188
C10	H35	1.083662
C10	C12	1.512623
C10	C11	1.495256
C11	C12	1.490474
C11	H36	1.081024
C11	H37	1.081945
C12	H39	1.083248
C12	H38	1.081956
C13	C14	1.480837
C14	C16	1.392573
C14	C15	1.392183
C15	C17	1.385724
C15	H40	1.081744
C16	C18	1.385894
C16	H41	1.082340
C17	C19	1.386114
C17	H42	1.081337
C18	C19	1.385567
C18	H43	1.081317
C20	C21	1.502064
C20	H44	1.094891
C20	H45	1.091121
C21	C23	1.390527
C21	C22	1.389652
C22	C25	1.383856
C22	H46	1.083291
C23	C26	1.386303
C23	H47	1.083648
C24	C26	1.395796
C24	C25	1.395641
C25	H48	1.083709
C26	H49	1.076985
C28	C31	1.390060
C28	C29	1.490619
C28	C30	1.388713
C30	C32	1.378599
C31	C33	1.377967
C32	H52	1.081211
C32	C34	1.386320
C33	C34	1.387118
C33	H53	1.081270
C34	H54	1.081000

Solvation input


CPCM Dielectric	-0.04762442Eh
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	-2014.64808947	Eh
Nuclear Repulsion	3475.27864357	Eh
Electronic Energy	-5489.92673304	Eh
One Electron Energy	-9670.59560985	Eh
Two Electron Energy	4180.66887681	Eh
Potential Energy	-4022.29174291	Eh
Kinetic Energy	2007.64365345	Eh
Virial Ratio	2.00348888
Dispersion correction	-0.029153039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.66168	24.68370	3.02201
y	-6.03737	4.84879	-1.18858
z	-17.60389	17.17537	-0.42852
μ [Debye]			8.32567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64808947	Eh
Final Single Point Energy	-2014.67724251
CPCM Dielectric	-0.04762442	Eh
Nuclear Repulsion	3475.27864357	Eh
Dispersion correction	-0.029153039	Eh

Report data

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