Flucycloxuron_E_CONF351_water

Title:	Flucycloxuron_E_CONF351_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343847
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_CONF351_water
Cl	-3.490818	-0.359167	-5.597490
F	5.461962	-0.707113	-0.775679
F	5.771958	0.252118	3.794448
O	-4.807289	1.180848	0.377179
O	2.299663	2.332715	-0.576893
O	3.370378	-0.343474	2.388826
N	-4.830359	-0.038012	1.025320
N	1.441667	1.127661	1.165407
N	3.711405	1.081123	0.645691
C	-4.724760	-2.367763	0.832262
C	-5.223204	-3.561510	0.061301
C	-3.773999	-3.442527	0.371158
C	-4.666084	-1.022797	0.231630
C	-4.386048	-0.865433	-1.216213
C	-3.098928	-0.544409	-1.637843
C	-5.393839	-1.019902	-2.160600
C	-2.816667	-0.388350	-2.985306
C	-5.125001	-0.864960	-3.512665
C	-3.836307	-0.550797	-3.910958
C	-4.171648	2.150724	1.201456
C	-2.684705	1.952450	1.216515
C	-2.073484	1.139507	2.166573
C	-1.886842	2.498315	0.218923
C	0.079703	1.445594	1.114671
C	-0.714945	0.888181	2.118961
C	-0.520809	2.262165	0.156482
C	2.424778	1.563697	0.358438
C	5.556443	-0.197837	1.507565
C	4.111054	0.159479	1.563624
C	6.182522	-0.639181	0.347704
C	6.332673	-0.173226	2.661859
C	7.503408	-1.031842	0.314348
C	7.660582	-0.540367	2.673878
C	8.237150	-0.973072	1.489023
H	-4.953841	-2.354839	1.890819
H	-5.538429	-3.422291	-0.964409
H	-5.814728	-4.277746	0.615779
H	-3.349911	-4.076903	1.138042
H	-3.097772	-3.207533	-0.441098
H	-2.303989	-0.420128	-0.912590
H	-6.401551	-1.260691	-1.847360
H	-1.813401	-0.142151	-3.305065
H	-5.915482	-0.987198	-4.240395
H	-4.430460	3.113122	0.758223
H	-4.586663	2.118500	2.213090
H	-2.661930	0.695697	2.959908
H	-2.335127	3.131818	-0.537421
H	-0.261712	0.251552	2.870044
H	0.049663	2.715780	-0.636285
H	1.720191	0.495582	1.909771
H	4.416580	1.478261	0.037735
H	7.945276	-1.379433	-0.609325
H	8.230771	-0.489045	3.591170
H	9.276211	-1.271033	1.482244

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	1.732188
F2	C30	1.336342
F3	C31	1.333445
O4	C20	1.422720
O4	N7	1.380666
O5	C27	1.217328
O6	C29	1.217588
N7	C13	1.275434
N8	H50	1.015469
N8	C24	1.399500
N8	C27	1.344557
N9	C27	1.403852
N9	H51	1.012226
N9	C29	1.360789
C10	C11	1.505941
C10	C13	1.474156
C10	H35	1.083138
C10	C12	1.507210
C11	H37	1.081823
C11	C12	1.486729
C11	H36	1.082049
C12	H38	1.081848
C12	H39	1.082712
C13	C14	1.483049
C14	C16	1.389737
C14	C15	1.391943
C15	C17	1.385526
C15	H40	1.083220
C16	C18	1.387213
C16	H41	1.082396
C17	C19	1.386682
C17	H42	1.081389
C18	C19	1.384943
C18	H43	1.081385
C20	C21	1.500180
C20	H45	1.093928
C20	H44	1.090710
C21	C22	1.391789
C21	C23	1.389152
C22	C25	1.382411
C22	H46	1.082874
C23	C26	1.387700
C23	H47	1.083670
C24	C25	1.396701
C24	C26	1.394822
C25	H48	1.083901
C26	H49	1.076886
C28	C31	1.391234
C28	C29	1.489955
C28	C30	1.389977
C30	C32	1.378418
C31	C33	1.377781
C32	C34	1.386251
C32	H52	1.081313
C33	C34	1.386919
C33	H53	1.081284
C34	H54	1.080960

Solvation input


CPCM Dielectric	-0.04874989Eh
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	-2014.65060147	Eh
Nuclear Repulsion	3417.82147794	Eh
Electronic Energy	-5432.47207940	Eh
One Electron Energy	-9555.54662448	Eh
Two Electron Energy	4123.07454508	Eh
Potential Energy	-4022.29890099	Eh
Kinetic Energy	2007.64829953	Eh
Virial Ratio	2.00348781
Dispersion correction	-0.027626128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.24373	28.85523	2.61150
y	-7.77946	6.26159	-1.51787
z	10.30536	-9.51593	0.78943
μ [Debye]			7.93558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65060147	Eh
Final Single Point Energy	-2014.67822759
CPCM Dielectric	-0.04874989	Eh
Nuclear Repulsion	3417.82147794	Eh
Dispersion correction	-0.027626128	Eh

Report data

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