Flucycloxuron_Z_CONF24_water

Title:	Flucycloxuron_Z_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343689
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_CONF24_water
Cl	5.134417	4.912219	-0.713830
F	-5.219793	0.900292	2.350976
F	-6.218310	1.077535	-2.204051
O	4.018439	-2.966092	-0.276662
O	-3.216956	-2.863825	0.954748
O	-3.599203	0.747163	-1.022458
N	4.096373	-1.632808	-0.547387
N	-2.100466	-1.415622	-0.416391
N	-4.259769	-0.971397	0.320232
C	5.547050	-1.614355	1.411503
C	5.703574	-0.912303	2.723201
C	4.773842	-2.075975	2.615873
C	4.817524	-0.983535	0.281587
C	4.893092	0.471462	0.042701
C	3.799977	1.166333	-0.476255
C	6.061162	1.178609	0.322111
C	3.867466	2.529013	-0.712262
C	6.145472	2.540879	0.083374
C	5.043807	3.206232	-0.430521
C	3.112960	-3.586924	-1.189174
C	1.710540	-3.087701	-1.013700
C	0.898787	-3.574677	0.003253
C	1.211316	-2.065205	-1.814964
C	-0.858925	-2.040850	-0.575257
C	-0.373879	-3.069761	0.230601
C	-0.052709	-1.548773	-1.603382
C	-3.149782	-1.831230	0.314237
C	-5.683966	0.946913	0.063940
C	-4.412350	0.245995	-0.267525
C	-6.039495	1.273319	1.364828
C	-6.533879	1.381458	-0.944681
C	-7.183004	1.980533	1.670112
C	-7.690974	2.084808	-0.690516
C	-8.005949	2.380001	0.628077
H	6.365240	-2.260153	1.107692
H	5.264698	0.071483	2.832205
H	6.639627	-1.042750	3.249949
H	5.059888	-3.018606	3.063408
H	3.710562	-1.873205	2.639075
H	2.875199	0.644336	-0.683947
H	6.925126	0.666167	0.724315
H	3.007089	3.054844	-1.103289
H	7.061990	3.073125	0.298119
H	3.454138	-3.435940	-2.216766
H	3.184194	-4.650856	-0.961988
H	1.260736	-4.369930	0.644252
H	1.816613	-1.663127	-2.617469
H	-0.957935	-3.475125	1.040320
H	-0.418840	-0.750388	-2.238773
H	-2.234604	-0.558019	-0.943856
H	-5.028684	-1.324222	0.877147
H	-7.421079	2.216986	2.698097
H	-8.331860	2.393162	-1.505015
H	-8.908663	2.933274	0.846464

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	1.731723
F2	C30	1.335496
F3	C31	1.333404
O4	N7	1.362722
O4	C20	1.427586
O5	C27	1.216971
O6	C29	1.217498
N7	C13	1.276249
N8	H50	1.015724
N8	C24	1.399133
N8	C27	1.344474
N9	C27	1.404073
N9	H51	1.012852
N9	C29	1.360435
C10	C11	1.495971
C10	C13	1.485548
C10	H35	1.085721
C10	C12	1.503812
C11	H36	1.082741
C11	H37	1.081977
C11	C12	1.493336
C12	H39	1.082690
C12	H38	1.081972
C13	C14	1.476412
C14	C16	1.393741
C14	C15	1.395371
C15	C17	1.384612
C15	H40	1.082050
C16	C18	1.385598
C16	H41	1.082034
C17	C19	1.386283
C17	H42	1.081503
C18	H43	1.081391
C18	C19	1.385802
C20	C21	1.498932
C20	H44	1.093226
C20	H45	1.090247
C21	C23	1.391670
C21	C22	1.389346
C22	C25	1.387914
C22	H46	1.083658
C23	C26	1.381748
C23	H47	1.082620
C24	C25	1.394035
C24	C26	1.396125
C25	H48	1.077537
C26	H49	1.084063
C28	C30	1.387534
C28	C29	1.489350
C28	C31	1.388704
C30	C32	1.378754
C31	C33	1.377741
C32	C34	1.386597
C32	H52	1.081362
C33	H53	1.081307
C33	C34	1.387457
C34	H54	1.081063

Solvation input


CPCM Dielectric	-0.04781957Eh
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	-2014.65144350	Eh
Nuclear Repulsion	3341.28529456	Eh
Electronic Energy	-5355.93673806	Eh
One Electron Energy	-9402.64663530	Eh
Two Electron Energy	4046.70989723	Eh
Potential Energy	-4022.31814295	Eh
Kinetic Energy	2007.66669945	Eh
Virial Ratio	2.00347904
Dispersion correction	-0.025685522	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.43476	-27.18874	-1.75398
y	-21.08173	21.72241	0.64068
z	8.23788	-7.43235	0.80552
μ [Debye]			5.16917

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6514435	Eh
Final Single Point Energy	-2014.67712903
CPCM Dielectric	-0.04781957	Eh
Nuclear Repulsion	3341.28529456	Eh
Dispersion correction	-0.025685522	Eh

Report data

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