Flucycloxuron_E_CONF308_water

Title:	Flucycloxuron_E_CONF308_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343878
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_CONF308_water
Cl	-5.734686	-1.563838	-5.407238
F	6.274418	1.111427	3.645010
F	6.094895	-0.857476	-0.584489
O	-4.260669	1.199268	0.073914
O	2.938706	2.406225	-0.937486
O	3.919802	0.040640	2.308276
N	-4.305038	0.164167	0.974519
N	2.029205	1.297338	0.843057
N	4.317132	1.269748	0.431073
C	-4.755381	-2.101095	1.352519
C	-5.769790	-3.190442	1.131909
C	-4.328686	-3.468838	0.887901
C	-4.657206	-0.941508	0.446590
C	-4.933440	-1.100048	-1.002019
C	-3.878539	-1.249911	-1.897247
C	-6.237307	-1.084874	-1.483749
C	-4.119117	-1.396609	-3.253888
C	-6.492287	-1.226974	-2.839997
C	-5.427433	-1.382609	-3.712102
C	-3.581166	2.309932	0.648892
C	-2.097945	2.094300	0.698778
C	-1.485270	1.536124	1.816923
C	-1.300587	2.392346	-0.399567
C	0.668647	1.602328	0.727328
C	-0.124547	1.294286	1.834243
C	0.066762	2.157103	-0.400937
C	3.037191	1.704132	0.051632
C	6.140862	0.149498	1.521779
C	4.687038	0.469464	1.466119
C	6.882577	0.453737	2.655489
C	6.797361	-0.526443	0.503230
C	8.215990	0.128555	2.778540
C	8.126095	-0.884533	0.584713
C	8.828033	-0.546795	1.732102
H	-4.535491	-1.857517	2.384858
H	-6.427907	-3.120964	0.275768
H	-6.234191	-3.602169	2.018058
H	-3.787412	-4.077917	1.599588
H	-3.997923	-3.577355	-0.137443
H	-2.857680	-1.259464	-1.537319
H	-7.068041	-0.960382	-0.801095
H	-3.293836	-1.516610	-3.942274
H	-7.510097	-1.214906	-3.204963
H	-3.825744	3.152075	0.000651
H	-3.981427	2.521496	1.643898
H	-2.073593	1.290812	2.692085
H	-1.750143	2.825864	-1.285067
H	0.330414	0.862635	2.717776
H	0.636272	2.400859	-1.282363
H	2.294640	0.758937	1.662499
H	5.046678	1.607741	-0.184713
H	8.763704	0.396440	3.671686
H	8.599057	-1.419038	-0.227570
H	9.871667	-0.816615	1.813744

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	1.732263
F2	C30	1.334753
F3	C31	1.336478
O4	C20	1.423341
O4	N7	1.372768
O5	C27	1.216959
O6	C29	1.217280
N7	C13	1.274852
N8	C24	1.399118
N8	C27	1.344571
N8	H50	1.015784
N9	C27	1.403892
N9	H51	1.012753
N9	C29	1.359634
C10	H35	1.083239
C10	C11	1.504783
C10	C12	1.506207
C10	C13	1.474784
C11	H36	1.082092
C11	H37	1.081872
C11	C12	1.487893
C12	H38	1.081875
C12	H39	1.082825
C13	C14	1.483209
C14	C15	1.391657
C14	C16	1.390095
C15	H40	1.082494
C15	C17	1.385595
C16	H41	1.082420
C16	C18	1.387305
C17	C19	1.386307
C17	H42	1.081371
C18	H43	1.081334
C18	C19	1.385173
C20	C21	1.499643
C20	H45	1.093163
C20	H44	1.090523
C21	C22	1.391826
C21	C23	1.389595
C22	C25	1.382155
C22	H46	1.082687
C23	H47	1.083581
C23	C26	1.387438
C24	C25	1.396176
C24	C26	1.393924
C25	H48	1.083486
C26	H49	1.077344
C28	C31	1.387562
C28	C29	1.489658
C28	C30	1.388525
C30	C32	1.377997
C31	C33	1.378551
C32	H52	1.081417
C32	C34	1.387706
C33	H53	1.081292
C33	C34	1.386826
C34	H54	1.081037

Solvation input


CPCM Dielectric	-0.04932677Eh
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	-2014.65221535	Eh
Nuclear Repulsion	3317.59005073	Eh
Electronic Energy	-5332.24226608	Eh
One Electron Energy	-9355.28825641	Eh
Two Electron Energy	4023.04599034	Eh
Potential Energy	-4022.31829462	Eh
Kinetic Energy	2007.66607927	Eh
Virial Ratio	2.00347973
Dispersion correction	-0.025574575	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.52035	26.88697	2.36663
y	-5.35074	4.12290	-1.22784
z	11.87080	-10.74891	1.12189
μ [Debye]			7.35242

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65221535	Eh
Final Single Point Energy	-2014.67778993
CPCM Dielectric	-0.04932677	Eh
Nuclear Repulsion	3317.59005073	Eh
Dispersion correction	-0.025574575	Eh

Report data

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