Flucycloxuron_E_CONF347_water

Title:	Flucycloxuron_E_CONF347_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343851
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_CONF347_water
Cl	-3.678614	-0.821046	-5.461974
F	6.302047	2.142830	1.088403
F	4.982527	-2.284584	1.771348
O	-4.787835	1.240845	0.408274
O	2.220812	1.939360	-1.038545
O	3.473723	0.098002	2.445217
N	-4.776143	0.080660	1.157503
N	1.478268	1.227429	1.003549
N	3.687443	0.925511	0.333278
C	-4.660117	-2.258170	1.150109
C	-5.197925	-3.502386	0.493889
C	-3.735706	-3.371101	0.728490
C	-4.631189	-0.965456	0.442731
C	-4.406479	-0.930602	-1.022952
C	-5.457910	-1.123330	-1.910818
C	-3.127507	-0.695310	-1.518726
C	-5.240417	-1.090352	-3.280321
C	-2.896405	-0.660593	-2.884677
C	-3.958893	-0.859884	-3.752849
C	-4.127819	2.279676	1.121593
C	-2.641031	2.081138	1.107528
C	-1.989494	1.418925	2.143032
C	-1.885371	2.470685	0.008462
C	0.116786	1.548550	0.966919
C	-0.633536	1.156272	2.077663
C	-0.523262	2.220562	-0.074455
C	2.401283	1.410207	0.042443
C	5.591952	-0.058757	1.418232
C	4.154810	0.333581	1.464395
C	6.621795	0.855603	1.250217
C	5.955610	-1.384678	1.615321
C	7.950945	0.489582	1.266303
C	7.268816	-1.801280	1.626486
C	8.262541	-0.848719	1.452269
H	-4.840971	-2.163206	2.213832
H	-5.558801	-3.435987	-0.524165
H	-5.766371	-4.171430	1.126009
H	-3.280809	-3.949752	1.521351
H	-3.095407	-3.203100	-0.128234
H	-6.458905	-1.301071	-1.539351
H	-2.299842	-0.540412	-0.837483
H	-6.063683	-1.242754	-3.964599
H	-1.899449	-0.479021	-3.262345
H	-4.403178	3.198237	0.601750
H	-4.509288	2.339676	2.145102
H	-2.545220	1.098758	3.015680
H	-2.364621	2.988460	-0.814088
H	-0.150716	0.635092	2.896213
H	0.014072	2.554223	-0.946029
H	1.799272	0.760008	1.846247
H	4.335034	1.044955	-0.436498
H	8.723612	1.235337	1.139573
H	7.509703	-2.845893	1.768078
H	9.298987	-1.155568	1.463332

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	1.732389
F2	C30	1.336180
F3	C31	1.334566
O4	C20	1.422538
O4	N7	1.381126
O5	C27	1.217008
O6	C29	1.217123
N7	C13	1.275253
N8	C24	1.399319
N8	C27	1.345024
N8	H50	1.015710
N9	C27	1.404892
N9	H51	1.013013
N9	C29	1.359499
C10	C13	1.473883
C10	C12	1.506955
C10	C11	1.505967
C10	H35	1.083159
C11	H37	1.081816
C11	C12	1.486727
C11	H36	1.082162
C12	H38	1.081849
C12	H39	1.082674
C13	C14	1.483218
C14	C16	1.391734
C14	C15	1.389589
C15	C17	1.387058
C15	H40	1.082391
C16	C18	1.385798
C16	H41	1.083104
C17	H42	1.081309
C17	C19	1.385172
C18	C19	1.386478
C18	H43	1.081445
C20	C21	1.500051
C20	H45	1.093933
C20	H44	1.090786
C21	C22	1.391149
C21	C23	1.389502
C22	C25	1.382708
C22	H46	1.082983
C23	C26	1.387364
C23	H47	1.083679
C24	C25	1.396645
C24	C26	1.394891
C25	H48	1.083867
C26	H49	1.076893
C28	C30	1.387393
C28	C31	1.388941
C28	C29	1.490449
C30	C32	1.378720
C31	C33	1.377749
C32	C34	1.386624
C32	H52	1.081307
C33	H53	1.081338
C33	C34	1.387521
C34	H54	1.080971

Solvation input


CPCM Dielectric	-0.04880459Eh
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	-2014.65084159	Eh
Nuclear Repulsion	3419.82172967	Eh
Electronic Energy	-5434.47257127	Eh
One Electron Energy	-9559.51828639	Eh
Two Electron Energy	4125.04571512	Eh
Potential Energy	-4022.30526955	Eh
Kinetic Energy	2007.65442796	Eh
Virial Ratio	2.00348487
Dispersion correction	-0.027688455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.74783	28.32659	2.57876
y	-6.92712	5.40591	-1.52121
z	11.45125	-10.63137	0.81988
μ [Debye]			7.89035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65084159	Eh
Final Single Point Energy	-2014.67853005
CPCM Dielectric	-0.04880459	Eh
Nuclear Repulsion	3419.82172967	Eh
Dispersion correction	-0.027688455	Eh

Report data

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