Flucycloxuron_E_CONF307_water

Title:	Flucycloxuron_E_CONF307_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343879
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_CONF307_water
Cl	-4.726950	-5.258261	1.648231
F	6.547283	2.169577	2.057297
F	5.638668	-0.595116	-1.590952
O	-4.497889	0.991168	0.720563
O	2.184809	2.295372	-1.806399
O	4.071803	0.736980	1.529898
N	-4.644469	1.108242	-0.641170
N	1.799485	1.613944	0.342222
N	3.931727	1.577692	-0.584378
C	-5.022147	0.037259	-2.685197
C	-4.388577	-1.009808	-3.564730
C	-5.867768	-0.973442	-3.411365
C	-4.830304	-0.010465	-1.223594
C	-4.816852	-1.312825	-0.514916
C	-6.002475	-1.958160	-0.183888
C	-3.602320	-1.895112	-0.164308
C	-5.982485	-3.174882	0.482479
C	-3.567830	-3.111843	0.497357
C	-4.762392	-3.739485	0.815838
C	-3.813993	2.129429	1.232882
C	-2.336097	2.049791	0.985208
C	-1.783982	2.440831	-0.229416
C	-1.479055	1.530170	1.950906
C	0.418385	1.787338	0.480697
C	-0.428075	2.313807	-0.494520
C	-0.124185	1.404096	1.708930
C	2.564490	1.858349	-0.735971
C	6.045836	0.795531	0.239757
C	4.591463	1.023675	0.466886
C	6.984967	1.352723	1.097163
C	6.525092	-0.033828	-0.763558
C	8.336441	1.115134	0.973103
C	7.866049	-0.313397	-0.919960
C	8.765694	0.270528	-0.040844
H	-5.040014	1.045070	-3.081781
H	-3.847472	-1.815645	-3.084764
H	-3.950095	-0.666249	-4.492132
H	-6.464646	-0.598764	-4.232276
H	-6.339783	-1.762276	-2.840674
H	-6.954885	-1.512933	-0.441596
H	-2.671525	-1.400897	-0.412593
H	-6.909703	-3.669606	0.737422
H	-2.620029	-3.559638	0.763036
H	-4.238282	3.042611	0.807116
H	-4.022151	2.127815	2.303461
H	-2.420158	2.857758	-0.999738
H	-1.871754	1.223814	2.912964
H	-0.054530	2.631641	-1.453357
H	0.523735	1.004595	2.480406
H	2.280519	1.240953	1.155511
H	4.475065	1.812750	-1.405825
H	9.037667	1.577852	1.653927
H	8.197387	-0.976428	-1.707314
H	9.821508	0.064552	-0.147973

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	1.732286
F2	C30	1.334419
F3	C31	1.336178
O4	N7	1.374594
O4	C20	1.423314
O5	C27	1.216948
O6	C29	1.217471
N7	C13	1.274856
N8	C24	1.398813
N8	C27	1.344421
N8	H50	1.015852
N9	C27	1.403954
N9	H51	1.012543
N9	C29	1.359170
C10	C11	1.507096
C10	C13	1.474912
C10	H35	1.083181
C10	C12	1.504630
C11	H37	1.081838
C11	C12	1.487565
C11	H36	1.082837
C12	H38	1.081916
C12	H39	1.082010
C13	C14	1.482750
C14	C16	1.391787
C14	C15	1.389870
C15	H40	1.082463
C15	C17	1.387392
C16	C18	1.385433
C16	H41	1.082716
C17	H42	1.081425
C17	C19	1.385111
C18	H43	1.081403
C18	C19	1.386486
C20	H45	1.090629
C20	C21	1.500620
C20	H44	1.093252
C21	C22	1.390343
C21	C23	1.391797
C22	C25	1.387407
C22	H46	1.082564
C23	H47	1.083338
C23	C26	1.382071
C24	C26	1.396357
C24	C25	1.394529
C25	H48	1.076997
C26	H49	1.083779
C28	C29	1.489576
C28	C30	1.388371
C28	C31	1.387142
C30	C32	1.377796
C31	C33	1.378690
C32	C34	1.387698
C32	H52	1.081364
C33	H53	1.081352
C33	C34	1.386786
C34	H54	1.081039

Solvation input


CPCM Dielectric	-0.04884236Eh
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	-2014.65121237	Eh
Nuclear Repulsion	3348.76827153	Eh
Electronic Energy	-5363.41948390	Eh
One Electron Energy	-9417.58680648	Eh
Two Electron Energy	4054.16732258	Eh
Potential Energy	-4022.31672367	Eh
Kinetic Energy	2007.66551131	Eh
Virial Ratio	2.00347951
Dispersion correction	-0.026074029	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.66803	29.16575	2.49773
y	8.12884	-8.42926	-0.30042
z	-13.49595	12.84024	-0.65571
μ [Debye]			6.60811

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65121237	Eh
Final Single Point Energy	-2014.6772864
CPCM Dielectric	-0.04884236	Eh
Nuclear Repulsion	3348.76827153	Eh
Dispersion correction	-0.026074029	Eh

Report data

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