Flucycloxuron_E_CONF323_water

Title:	Flucycloxuron_E_CONF323_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343869
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_CONF323_water
Cl	-6.382328	-1.044826	-5.696053
F	6.681473	-0.540740	-0.768832
F	6.426669	1.546805	3.400195
O	-4.006882	1.092247	-0.266742
O	2.258633	-0.259117	2.982902
O	4.706196	1.457336	0.113002
N	-4.145681	0.031338	0.594060
N	2.208896	1.134052	1.175932
N	4.207285	0.240807	1.976629
C	-4.916084	-2.159445	0.901721
C	-6.158078	-2.999994	0.757213
C	-4.843175	-3.550810	0.331866
C	-4.701532	-0.977238	0.047484
C	-5.124487	-1.000154	-1.374038
C	-4.229181	-1.396005	-2.362084
C	-6.409227	-0.610956	-1.735798
C	-4.610705	-1.413965	-3.694667
C	-6.804144	-0.623911	-3.065006
C	-5.897556	-1.025925	-4.032787
C	-3.347170	2.167633	0.388809
C	-1.890948	1.896390	0.625050
C	-0.979002	1.959497	-0.425600
C	-1.414482	1.556972	1.884698
C	0.828776	1.348547	1.049411
C	0.360976	1.690128	-0.220090
C	-0.070920	1.291830	2.110875
C	2.813203	0.350796	2.087471
C	6.496274	0.489036	1.320782
C	5.057786	0.787744	1.065697
C	7.268880	-0.160008	0.367220
C	7.138194	0.878528	2.488024
C	8.602634	-0.446683	0.563866
C	8.471952	0.625244	2.726281
C	9.194942	-0.048507	1.753457
H	-4.540111	-2.034669	1.909978
H	-6.871771	-2.733928	-0.012062
H	-6.604498	-3.365151	1.672544
H	-4.371250	-4.303331	0.949454
H	-4.657395	-3.661773	-0.728943
H	-3.224008	-1.696216	-2.094979
H	-7.114971	-0.295694	-0.977986
H	-3.908647	-1.724539	-4.456277
H	-7.806468	-0.322078	-3.336372
H	-3.474265	3.014929	-0.286428
H	-3.853842	2.409431	1.327059
H	-1.315516	2.228958	-1.419669
H	-2.101130	1.510703	2.721276
H	1.056077	1.747433	-1.049196
H	0.254696	1.061659	3.112948
H	2.789361	1.493917	0.425537
H	4.609215	-0.351598	2.692655
H	9.164659	-0.972701	-0.195491
H	8.933768	0.950445	3.648388
H	10.240335	-0.264870	1.923697

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	1.732575
F2	C30	1.334398
F3	C31	1.336008
O4	C20	1.421767
O4	N7	1.373235
O5	C27	1.217102
O6	C29	1.216387
N7	C13	1.274732
N8	C24	1.402408
N8	H50	1.014660
N8	C27	1.345206
N9	H51	1.012514
N9	C27	1.402800
N9	C29	1.360988
C10	C12	1.505306
C10	C11	1.506637
C10	H35	1.083285
C10	C13	1.474234
C11	H36	1.082558
C11	C12	1.487712
C11	H37	1.081879
C12	H38	1.081858
C12	H39	1.082655
C13	C14	1.483287
C14	C16	1.390289
C14	C15	1.390865
C15	H40	1.082518
C15	C17	1.386240
C16	C18	1.386694
C16	H41	1.082471
C17	C19	1.385960
C17	H42	1.081384
C18	C19	1.385683
C18	H43	1.081386
C20	C21	1.499988
C20	H45	1.093387
C20	H44	1.090875
C21	C23	1.388862
C21	C22	1.392657
C22	H46	1.083524
C22	C25	1.382149
C23	C26	1.388026
C23	H47	1.083277
C24	C26	1.392615
C24	C25	1.395402
C25	H48	1.083451
C26	H49	1.078497
C28	C31	1.387883
C28	C30	1.388329
C28	C29	1.491155
C30	C32	1.378315
C31	C33	1.378343
C32	C34	1.387263
C32	H52	1.081291
C33	C34	1.386738
C33	H53	1.081347
C34	H54	1.081037

Solvation input


CPCM Dielectric	-0.05131270Eh
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	-2014.65276529	Eh
Nuclear Repulsion	3282.09585101	Eh
Electronic Energy	-5296.74861630	Eh
One Electron Energy	-9284.51574578	Eh
Two Electron Energy	3987.76712948	Eh
Potential Energy	-4022.30493283	Eh
Kinetic Energy	2007.65216753	Eh
Virial Ratio	2.00348696
Dispersion correction	-0.025166379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.45448	27.72957	2.27510
y	-6.81611	6.13623	-0.67988
z	10.91583	-10.28560	0.63024
μ [Debye]			6.24450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65276529	Eh
Final Single Point Energy	-2014.67793167
CPCM Dielectric	-0.0513127	Eh
Nuclear Repulsion	3282.09585101	Eh
Dispersion correction	-0.025166379	Eh

Report data

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