Flucycloxuron_Z_CONF135_water

Title:	Flucycloxuron_Z_CONF135_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343707
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_CONF135_water
Cl	5.363763	4.774528	0.228083
F	-6.798192	-0.547477	-1.203585
F	-4.792915	1.977306	2.175745
O	3.996080	-3.038413	-0.544988
O	-2.566537	-0.128786	-2.778188
O	-3.879479	-0.583217	1.122722
N	4.127778	-1.681224	-0.632151
N	-2.021383	-1.118889	-0.790897
N	-3.946607	0.167387	-1.028427
C	5.287793	-1.984696	1.486683
C	5.316997	-1.458008	2.886358
C	4.329444	-2.515613	2.517650
C	4.745837	-1.176974	0.364356
C	4.891930	0.291311	0.340658
C	6.051506	0.896007	0.822159
C	3.878448	1.100582	-0.171905
C	6.207636	2.272031	0.781922
C	4.016513	2.478017	-0.208677
C	5.184678	3.052627	0.267229
C	3.106436	-3.500920	-1.551100
C	1.731794	-2.919461	-1.393701
C	1.071732	-2.964411	-0.167516
C	1.101018	-2.280420	-2.449360
C	-0.787176	-1.715021	-1.075117
C	-0.165031	-2.371871	-0.008850
C	-0.148079	-1.687916	-2.311793
C	-2.787541	-0.373862	-1.606286
C	-5.746113	0.705304	0.463741
C	-4.440355	0.026190	0.230906
C	-6.891299	0.388143	-0.253633
C	-5.878677	1.651316	1.471816
C	-8.111614	0.979857	-0.007281
C	-7.074048	2.278617	1.748009
C	-8.188675	1.931950	0.998078
H	6.091126	-2.659288	1.207631
H	4.939139	-0.459806	3.068403
H	6.163939	-1.732374	3.501232
H	4.483414	-3.525962	2.873117
H	3.289855	-2.223446	2.433392
H	6.853458	0.291951	1.226035
H	2.960513	0.655542	-0.531954
H	7.117171	2.726014	1.150603
H	3.216220	3.092965	-0.597195
H	3.501008	-3.281972	-2.547849
H	3.097933	-4.585373	-1.427885
H	1.527775	-3.457277	0.682865
H	1.594875	-2.227401	-3.412286
H	-0.654639	-2.409080	0.957568
H	-0.588815	-1.203335	-3.166365
H	-2.346240	-1.213104	0.166468
H	-4.472510	0.741131	-1.676858
H	-8.981198	0.699958	-0.585883
H	-7.132241	3.021547	2.531659
H	-9.135797	2.411010	1.203225

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	1.731631
F2	C30	1.336586
F3	C31	1.334415
O4	N7	1.366347
O4	C20	1.420437
O5	C27	1.217481
O6	C29	1.217084
N7	C13	1.276437
N8	H50	1.015360
N8	C24	1.399793
N8	C27	1.344218
N9	H51	1.013025
N9	C29	1.360016
N9	C27	1.403676
C10	C13	1.485176
C10	H35	1.085490
C10	C11	1.495775
C10	C12	1.504393
C11	H37	1.081969
C11	C12	1.493230
C11	H36	1.082739
C12	H39	1.083146
C12	H38	1.082067
C13	C14	1.475725
C14	C15	1.393599
C14	C16	1.394556
C15	C17	1.385438
C15	H40	1.082186
C16	C18	1.384825
C16	H41	1.081804
C17	H42	1.081333
C17	C19	1.385887
C18	C19	1.386100
C18	H43	1.081469
C20	H44	1.094136
C20	C21	1.500836
C20	H45	1.091463
C21	C23	1.385882
C21	C22	1.393281
C22	C25	1.380529
C22	H46	1.083531
C23	H47	1.083482
C23	C26	1.389327
C24	C26	1.392317
C24	C25	1.398371
C25	H48	1.084004
C26	H49	1.076736
C28	C31	1.388786
C28	C30	1.388044
C28	C29	1.490105
C30	C32	1.378399
C31	C33	1.377934
C32	H52	1.081342
C32	C34	1.386783
C33	C34	1.387432
C33	H53	1.081406
C34	H54	1.081029

Solvation input


CPCM Dielectric	-0.04823599Eh
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	-2014.65174465	Eh
Nuclear Repulsion	3349.98025407	Eh
Electronic Energy	-5364.63199872	Eh
One Electron Energy	-9420.01910317	Eh
Two Electron Energy	4055.38710445	Eh
Potential Energy	-4022.31127315	Eh
Kinetic Energy	2007.65952850	Eh
Virial Ratio	2.00348277
Dispersion correction	-0.026008217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.45591	-25.41410	-1.95818
y	-22.23363	22.26824	0.03461
z	5.29405	-3.90278	1.39127
μ [Debye]			6.10631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65174465	Eh
Final Single Point Energy	-2014.67775287
CPCM Dielectric	-0.04823599	Eh
Nuclear Repulsion	3349.98025407	Eh
Dispersion correction	-0.026008217	Eh

Report data

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