Flucycloxuron_E_CONF320_water

Title:	Flucycloxuron_E_CONF320_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343872
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_CONF320_water
Cl	-5.159345	-0.476038	-5.668486
F	6.699808	2.113863	1.117064
F	5.233792	-2.186343	2.158351
O	-4.444416	1.161603	0.372664
O	2.489135	1.489409	-1.046375
O	3.862411	0.394287	2.704148
N	-4.367451	-0.044009	1.031611
N	1.829325	1.281489	1.133161
N	4.010795	0.818510	0.468049
C	-4.496405	-2.376725	0.882167
C	-5.313722	-3.523749	0.349760
C	-3.836555	-3.533483	0.177059
C	-4.527871	-1.042577	0.254944
C	-4.697717	-0.911414	-1.212489
C	-3.583932	-0.683694	-2.015804
C	-5.955145	-0.993634	-1.798838
C	-3.718700	-0.551607	-3.388230
C	-6.104671	-0.861218	-3.171777
C	-4.982142	-0.641907	-3.953117
C	-3.805441	2.171637	1.140985
C	-2.315366	2.000942	1.141554
C	-1.578519	2.239316	-0.013125
C	-1.637899	1.538783	2.263605
C	0.457199	1.549486	1.063053
C	-0.209281	2.027660	-0.065977
C	-0.272661	1.318391	2.229679
C	2.713054	1.227816	0.120757
C	5.926396	-0.025596	1.631568
C	4.504265	0.423095	1.671063
C	6.982042	0.832036	1.366518
C	6.241840	-1.346863	1.910715
C	8.295864	0.413363	1.367433
C	7.536959	-1.816764	1.914475
C	8.560517	-0.920397	1.640817
H	-4.372570	-2.340718	1.957698
H	-5.927982	-3.361397	-0.526117
H	-5.753847	-4.182203	1.086860
H	-3.243919	-4.201532	0.787646
H	-3.440429	-3.363470	-0.816217
H	-2.599279	-0.610877	-1.571116
H	-6.831960	-1.159240	-1.186196
H	-2.848090	-0.378087	-4.005739
H	-7.086935	-0.927246	-3.619159
H	-4.091981	3.107391	0.658708
H	-4.197646	2.183738	2.162016
H	-2.077952	2.605446	-0.902644
H	-2.181160	1.342321	3.179813
H	0.314947	2.241860	-0.982137
H	0.231142	0.952128	3.116468
H	2.176537	1.000188	2.045089
H	4.636287	0.773672	-0.327807
H	9.092960	1.114325	1.161261
H	7.741099	-2.857773	2.124033
H	9.583937	-1.268393	1.641203

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	1.732456
F2	C30	1.336025
F3	C31	1.334995
O4	C20	1.420836
O4	N7	1.376094
O5	C27	1.216868
O6	C29	1.216582
N7	C13	1.275180
N8	H50	1.015529
N8	C24	1.399810
N8	C27	1.344924
N9	H51	1.013231
N9	C29	1.359084
N9	C27	1.404377
C10	C12	1.506874
C10	H35	1.083235
C10	C11	1.505699
C10	C13	1.474568
C11	C12	1.487260
C11	H37	1.081937
C11	H36	1.082051
C12	H38	1.081815
C12	H39	1.082782
C13	C14	1.483041
C14	C16	1.389853
C14	C15	1.392009
C15	H40	1.082863
C15	C17	1.385338
C16	C18	1.387391
C16	H41	1.082386
C17	C19	1.386916
C17	H42	1.081383
C18	C19	1.385157
C18	H43	1.081366
C20	C21	1.499820
C20	H45	1.093835
C20	H44	1.091023
C21	C23	1.389802
C21	C22	1.390341
C22	H46	1.083849
C22	C25	1.386508
C23	C26	1.383329
C23	H47	1.083128
C24	C25	1.395548
C24	C26	1.395391
C25	H48	1.077054
C26	H49	1.083679
C28	C30	1.385703
C28	C31	1.386786
C28	C29	1.491757
C30	C32	1.378918
C31	C33	1.377735
C32	C34	1.386974
C32	H52	1.081303
C33	H53	1.081336
C33	C34	1.387816
C34	H54	1.080967

Solvation input


CPCM Dielectric	-0.04906954Eh
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	-2014.65185891	Eh
Nuclear Repulsion	3354.69420741	Eh
Electronic Energy	-5369.34606632	Eh
One Electron Energy	-9429.45169555	Eh
Two Electron Energy	4060.10562923	Eh
Potential Energy	-4022.31299952	Eh
Kinetic Energy	2007.66114061	Eh
Virial Ratio	2.00348202
Dispersion correction	-0.026313382	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.81158	26.22498	2.41341
y	-8.24828	6.84176	-1.40652
z	10.14139	-9.31753	0.82386
μ [Debye]			7.40251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65185891	Eh
Final Single Point Energy	-2014.67817229
CPCM Dielectric	-0.04906954	Eh
Nuclear Repulsion	3354.69420741	Eh
Dispersion correction	-0.026313382	Eh

Report data

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