Flucycloxuron_Z_CONF157_water

Title:	Flucycloxuron_Z_CONF157_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343700
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_Z_CONF157_water
Cl	7.536308	3.991073	1.453753
F	-6.465354	-0.398019	-2.498643
F	-6.472720	1.083334	1.924188
O	3.689512	-2.793022	-0.169043
O	-1.986340	1.274965	0.606373
O	-4.944559	-1.498088	-0.213173
N	4.240547	-1.644509	0.313422
N	-2.361339	-0.969271	0.392637
N	-4.082822	0.577744	0.172072
C	4.824327	-1.283188	-2.027799
C	3.543702	-1.266805	-2.812239
C	4.596197	-0.240707	-3.077863
C	4.793071	-0.925880	-0.585793
C	5.446159	0.304669	-0.096721
C	6.552422	0.828999	-0.762657
C	4.992764	0.952315	1.053734
C	7.203362	1.957620	-0.289368
C	5.627552	2.084580	1.532760
C	6.734413	2.576768	0.857488
C	2.803554	-3.358763	0.793818
C	1.447124	-2.719467	0.737667
C	0.397949	-3.348442	0.075453
C	1.206870	-1.471656	1.305861
C	-1.067120	-1.488042	0.526295
C	-0.843389	-2.747514	-0.027535
C	-0.030058	-0.852362	1.207045
C	-2.721985	0.325965	0.408884
C	-6.424613	0.337856	-0.285658
C	-5.088379	-0.295016	-0.100505
C	-7.090481	0.226073	-1.497501
C	-7.087308	0.991709	0.741355
C	-8.348626	0.749698	-1.701837
C	-8.350304	1.523568	0.589808
C	-8.971168	1.397136	-0.643879
H	5.520911	-2.077276	-2.279504
H	2.644493	-0.942554	-2.303411
H	3.388237	-2.056921	-3.535065
H	5.174883	-0.313185	-3.989150
H	4.399919	0.773565	-2.753019
H	6.927241	0.350297	-1.657591
H	4.123782	0.579112	1.578943
H	8.066998	2.344152	-0.812833
H	5.257303	2.578762	2.420657
H	2.734848	-4.415930	0.535778
H	3.243313	-3.280771	1.790846
H	0.548237	-4.325369	-0.368124
H	1.994014	-0.965771	1.851322
H	-1.647353	-3.256322	-0.546166
H	-0.173208	0.105559	1.681234
H	-3.082361	-1.634449	0.130085
H	-4.313709	1.563985	0.192661
H	-8.831052	0.654745	-2.664908
H	-8.838267	2.018965	1.417886
H	-9.960342	1.810184	-0.783794

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	1.731712
F2	C30	1.335125
F3	C31	1.336117
O4	N7	1.362165
O4	C20	1.425512
O5	C27	1.216872
O6	C29	1.216865
N7	C13	1.276831
N8	C24	1.400711
N8	H50	1.015514
N8	C27	1.344606
N9	H51	1.013116
N9	C27	1.404048
N9	C29	1.359100
C10	C12	1.497145
C10	C13	1.485943
C10	H35	1.085892
C10	C11	1.501870
C11	C12	1.493713
C11	H36	1.082876
C11	H37	1.082095
C12	H39	1.082957
C12	H38	1.081931
C13	C14	1.476471
C14	C15	1.393632
C14	C16	1.395908
C15	H40	1.081920
C15	C17	1.386186
C16	H41	1.081783
C16	C18	1.383635
C17	C19	1.385112
C17	H42	1.081337
C18	C19	1.386861
C18	H43	1.081509
C20	C21	1.500585
C20	H45	1.092491
C20	H44	1.090370
C21	C22	1.391009
C21	C23	1.391977
C22	C25	1.382983
C22	H46	1.083390
C23	C26	1.386824
C23	H47	1.083071
C24	C26	1.393918
C24	C25	1.393934
C25	H48	1.083615
C26	H49	1.078406
C28	C30	1.387242
C28	C31	1.386162
C28	C29	1.490077
C30	C32	1.377993
C31	C33	1.378767
C32	C34	1.387807
C32	H52	1.081322
C33	H53	1.081314
C33	C34	1.386882
C34	H54	1.081041

Solvation input


CPCM Dielectric	-0.04839398Eh
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	-2014.65070727	Eh
Nuclear Repulsion	3302.69740200	Eh
Electronic Energy	-5317.34810927	Eh
One Electron Energy	-9325.45844712	Eh
Two Electron Energy	4008.11033785	Eh
Potential Energy	-4022.31713788	Eh
Kinetic Energy	2007.66643061	Eh
Virial Ratio	2.00347880
Dispersion correction	-0.025759563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.74155	-20.48584	-2.74429
y	-15.83070	15.79270	-0.03800
z	-10.79510	9.66850	-1.12661
μ [Debye]			7.54098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65070727	Eh
Final Single Point Energy	-2014.67646683
CPCM Dielectric	-0.04839398	Eh
Nuclear Repulsion	3302.697402	Eh
Dispersion correction	-0.025759563	Eh

Report data

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