Flucycloxuron_Z_CONF89_water

Title:	Flucycloxuron_Z_CONF89_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343650
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_CONF89_water
Cl	6.229374	4.563023	1.391689
F	-7.054090	-0.924445	1.375969
F	-5.390548	2.476925	-1.358756
O	3.888661	-2.963404	0.156103
O	-2.585633	-1.104880	-2.231224
O	-4.333967	0.083824	1.324172
N	4.121320	-1.677292	0.551964
N	-2.221032	-1.007831	0.022491
N	-4.195388	-0.225644	-0.929548
C	5.631985	-1.696884	-1.362097
C	4.829697	-1.986114	-2.598909
C	5.875017	-0.919317	-2.617097
C	4.961828	-1.070130	-0.192927
C	5.262085	0.323923	0.188072
C	6.534229	0.852648	-0.025649
C	4.293874	1.134247	0.781461
C	6.841326	2.150482	0.349567
C	4.584053	2.436191	1.152765
C	5.859872	2.933811	0.935301
C	2.828236	-3.518770	0.915863
C	1.511263	-2.847866	0.650339
C	0.674511	-2.484020	1.697982
C	1.088260	-2.577436	-0.646295
C	-0.970938	-1.624823	0.154406
C	-0.551049	-1.888592	1.458167
C	-0.130772	-1.969636	-0.904865
C	-2.931529	-0.813264	-1.101639
C	-6.176956	0.751571	0.009148
C	-4.813666	0.182992	0.209993
C	-7.266372	0.173820	0.647968
C	-6.423937	1.884838	-0.752463
C	-8.545799	0.671581	0.531811
C	-7.683772	2.429044	-0.886707
C	-8.741615	1.807532	-0.240542
H	6.377895	-2.442063	-1.102952
H	3.793110	-1.672960	-2.613061
H	5.022017	-2.917877	-3.114219
H	6.798413	-1.104710	-3.149478
H	5.539364	0.109416	-2.652014
H	7.305857	0.247295	-0.482696
H	3.293670	0.755019	0.942052
H	7.835692	2.541767	0.183749
H	3.818597	3.055468	1.600015
H	2.798654	-4.567203	0.612947
H	3.061410	-3.490706	1.984408
H	0.979710	-2.667619	2.721126
H	1.716742	-2.840111	-1.488956
H	-1.186258	-1.618284	2.293226
H	-0.404695	-1.772819	-1.927714
H	-2.673337	-0.736023	0.890123
H	-4.706039	-0.130939	-1.799050
H	-9.369984	0.181950	1.032105
H	-7.832691	3.319524	-1.481683
H	-9.737557	2.215975	-0.339826

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	1.731806
F2	C30	1.334629
F3	C31	1.336432
O4	N7	1.365621
O4	C20	1.417804
O5	C27	1.216818
O6	C29	1.217103
N7	C13	1.276700
N8	C24	1.400291
N8	C27	1.343998
N8	H50	1.015502
N9	H51	1.012802
N9	C29	1.359340
N9	C27	1.404369
C10	C12	1.496229
C10	H35	1.085739
C10	C11	1.502339
C10	C13	1.486233
C11	C12	1.493680
C11	H37	1.081995
C11	H36	1.082949
C12	H39	1.082670
C12	H38	1.081878
C13	C14	1.476041
C14	C16	1.395051
C14	C15	1.394122
C15	C17	1.385449
C15	H40	1.082014
C16	C18	1.384604
C16	H41	1.081671
C17	H42	1.081371
C17	C19	1.385619
C18	C19	1.386589
C18	H43	1.081415
C20	C21	1.501677
C20	H45	1.094050
C20	H44	1.091717
C21	C22	1.389278
C21	C23	1.390440
C22	C25	1.383489
C22	H46	1.083365
C23	C26	1.386477
C23	H47	1.083543
C24	C25	1.394874
C24	C26	1.395288
C25	H48	1.083458
C26	H49	1.077029
C28	C29	1.490698
C28	C30	1.388782
C28	C31	1.387568
C30	C32	1.377749
C31	C33	1.378900
C32	C34	1.387537
C32	H52	1.081348
C33	C34	1.386664
C33	H53	1.081262
C34	H54	1.081010

Solvation input


CPCM Dielectric	-0.04815811Eh
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	-2014.65216104	Eh
Nuclear Repulsion	3308.03356331	Eh
Electronic Energy	-5322.68572436	Eh
One Electron Energy	-9336.16051958	Eh
Two Electron Energy	4013.47479522	Eh
Potential Energy	-4022.30800146	Eh
Kinetic Energy	2007.65584042	Eh
Virial Ratio	2.00348482
Dispersion correction	-0.025593048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.99585	-26.10539	-2.10954
y	-20.49987	20.56889	0.06902
z	-9.46078	8.93831	-0.52247
μ [Debye]			5.52682

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65216104	Eh
Final Single Point Energy	-2014.67775409
CPCM Dielectric	-0.04815811	Eh
Nuclear Repulsion	3308.03356331	Eh
Dispersion correction	-0.025593048	Eh

Report data

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