Flucycloxuron_E_CONF303_water

Title:	Flucycloxuron_E_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343882
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_CONF303_water
Cl	-6.004698	-1.989338	4.235361
F	6.853673	2.500765	-0.180259
F	5.655525	-2.001132	-0.393147
O	-4.277505	1.244934	-0.913670
O	2.506172	2.206437	1.660602
O	4.249843	0.334378	-1.599965
N	-4.207990	0.275398	-1.884581
N	2.041377	1.428780	-0.438925
N	4.162986	1.227623	0.496517
C	-4.562553	-1.966246	-2.457019
C	-4.156560	-3.361318	-2.061866
C	-5.577831	-3.076370	-2.396934
C	-4.562139	-0.875412	-1.465359
C	-4.934213	-1.151544	-0.056128
C	-3.939519	-1.430999	0.875818
C	-6.261924	-1.122667	0.353996
C	-4.262196	-1.690409	2.198273
C	-6.598912	-1.378821	1.675137
C	-5.593022	-1.662098	2.584645
C	-3.519293	2.384066	-1.304749
C	-2.050037	2.182750	-1.077354
C	-1.476847	2.486816	0.151213
C	-1.228315	1.639627	-2.061395
C	0.678935	1.717205	-0.579395
C	-0.131945	2.267464	0.412362
C	0.113112	1.409425	-1.818979
C	2.834273	1.665578	0.620909
C	6.210740	0.260136	-0.281343
C	4.784719	0.613079	-0.543598
C	7.204032	1.213165	-0.118857
C	6.601119	-1.070247	-0.242425
C	8.526681	0.880054	0.083351
C	7.907662	-1.454539	-0.032020
C	8.865968	-0.463798	0.128583
H	-4.266717	-1.645457	-3.448393
H	-3.905336	-3.545843	-1.024968
H	-3.553690	-3.910914	-2.772416
H	-5.968494	-3.424982	-3.343561
H	-6.299661	-3.071556	-1.590374
H	-2.900966	-1.452610	0.571116
H	-7.046659	-0.900128	-0.357494
H	-3.482245	-1.909524	2.914534
H	-7.634592	-1.355177	1.985207
H	-3.727413	2.633235	-2.348606
H	-3.893060	3.198428	-0.682746
H	-2.090167	2.914369	0.935563
H	-1.635434	1.394471	-3.034400
H	0.258467	2.527008	1.381909
H	0.733240	0.985041	-2.600029
H	2.480094	0.977943	-1.236254
H	4.709877	1.387844	1.333945
H	9.273123	1.653683	0.200619
H	8.170277	-2.502691	0.007020
H	9.896822	-0.745135	0.292200

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	1.732463
F2	C30	1.335828
F3	C31	1.335445
O4	N7	1.373863
O4	C20	1.423183
O5	C27	1.217021
O6	C29	1.216420
N7	C13	1.274964
N8	C24	1.399703
N8	C27	1.344621
N8	H50	1.015608
N9	C27	1.404548
N9	H51	1.012939
N9	C29	1.358696
C10	H35	1.083165
C10	C12	1.505581
C10	C11	1.505723
C10	C13	1.474215
C11	H37	1.081845
C11	C12	1.487776
C11	H36	1.082737
C12	H39	1.082405
C12	H38	1.081781
C13	C14	1.483449
C14	C15	1.391415
C14	C16	1.389911
C15	C17	1.385749
C15	H40	1.082545
C16	H41	1.082382
C16	C18	1.387296
C17	C19	1.386067
C17	H42	1.081372
C18	H43	1.081358
C18	C19	1.385376
C20	H45	1.090768
C20	H44	1.093177
C20	C21	1.500317
C21	C23	1.392317
C21	C22	1.389381
C22	C25	1.387471
C22	H46	1.083590
C23	H47	1.082860
C23	C26	1.382456
C24	C26	1.396944
C24	C25	1.394236
C25	H48	1.076943
C26	H49	1.083836
C28	C31	1.387022
C28	C29	1.492274
C28	C30	1.386108
C30	C32	1.378859
C31	C33	1.378044
C32	C34	1.386759
C32	H52	1.081402
C33	H53	1.081255
C33	C34	1.387700
C34	H54	1.081009

Solvation input


CPCM Dielectric	-0.04901816Eh
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	-2014.65186194	Eh
Nuclear Repulsion	3329.55753848	Eh
Electronic Energy	-5344.20940042	Eh
One Electron Energy	-9379.15248089	Eh
Two Electron Energy	4034.94308047	Eh
Potential Energy	-4022.30693782	Eh
Kinetic Energy	2007.65507588	Eh
Virial Ratio	2.00348505
Dispersion correction	-0.025695570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.38905	25.81372	2.42467
y	-4.41281	3.20349	-1.20932
z	-17.13838	16.52768	-0.61070
μ [Debye]			7.05981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65186194	Eh
Final Single Point Energy	-2014.67755751
CPCM Dielectric	-0.04901816	Eh
Nuclear Repulsion	3329.55753848	Eh
Dispersion correction	-0.025695570	Eh

Report data

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