Flucycloxuron_E_CONF287_water

Title:	Flucycloxuron_E_CONF287_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343893
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_CONF287_water
Cl	-7.159953	-0.619853	4.221009
F	6.010069	-0.050399	2.045089
F	6.922944	0.113396	-2.531367
O	-4.069570	0.960065	-1.050405
O	2.902996	2.942238	0.593897
O	4.352701	-0.449594	-1.269412
N	-3.953220	-0.231032	-1.721362
N	2.266515	1.165278	-0.692305
N	4.467494	1.430528	0.012512
C	-4.441597	-2.519594	-1.774906
C	-4.240667	-3.774244	-0.966297
C	-5.549634	-3.527843	-1.629360
C	-4.504695	-1.204435	-1.110457
C	-5.167913	-1.066341	0.209087
C	-6.547227	-0.913855	0.295521
C	-4.409152	-1.071943	1.375402
C	-7.167761	-0.776459	1.528272
C	-5.016521	-0.939163	2.613965
C	-6.393415	-0.790825	2.676969
C	-3.291719	1.960831	-1.698310
C	-1.822930	1.796709	-1.441938
C	-1.028291	1.012276	-2.273532
C	-1.224276	2.387858	-0.335584
C	0.907667	1.435561	-0.896846
C	0.316264	0.833010	-2.007605
C	0.123587	2.219218	-0.053286
C	3.148276	1.910328	-0.002862
C	6.419731	0.052552	-0.251472
C	4.983072	0.306960	-0.553937
C	6.885493	-0.147824	1.040346
C	7.343643	-0.080486	-1.279799
C	8.197818	-0.465466	1.317802
C	8.669714	-0.377905	-1.051636
C	9.085207	-0.573388	0.257801
H	-3.948672	-2.489422	-2.739090
H	-4.191415	-3.683214	0.111561
H	-3.577853	-4.520667	-1.383367
H	-5.799724	-4.100393	-2.512674
H	-6.397753	-3.277601	-1.005434
H	-7.150260	-0.900222	-0.603244
H	-3.334097	-1.187264	1.323070
H	-8.241132	-0.657963	1.585584
H	-4.419724	-0.949361	3.515685
H	-3.504333	1.964414	-2.770586
H	-3.649781	2.902895	-1.281748
H	-1.458072	0.540611	-3.147879
H	-1.820111	2.998744	0.332114
H	0.919419	0.223791	-2.670299
H	0.535807	2.686482	0.826622
H	2.646199	0.377399	-1.208242
H	5.095968	2.018965	0.545881
H	8.516843	-0.627489	2.338231
H	9.361771	-0.457162	-1.878702
H	10.120087	-0.815602	0.455264

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	1.732302
F2	C30	1.336176
F3	C31	1.334541
O4	N7	1.372018
O4	C20	1.423505
O5	C27	1.217013
O6	C29	1.217229
N7	C13	1.274693
N8	C24	1.400485
N8	H50	1.015433
N8	C27	1.344594
N9	C29	1.359813
N9	C27	1.403845
N9	H51	1.012778
C10	H35	1.083299
C10	C12	1.505156
C10	C13	1.474828
C10	C11	1.506110
C11	H36	1.082816
C11	H37	1.081858
C11	C12	1.487871
C12	H39	1.082225
C12	H38	1.081944
C13	C14	1.483282
C14	C16	1.391417
C14	C15	1.390406
C15	H40	1.082411
C15	C17	1.386945
C16	C18	1.385845
C16	H41	1.082488
C17	H42	1.081412
C17	C19	1.385396
C18	C19	1.386294
C18	H43	1.081374
C20	H44	1.093158
C20	C21	1.500001
C20	H45	1.090512
C21	C22	1.392241
C21	C23	1.389915
C22	H46	1.082433
C22	C25	1.382274
C23	C26	1.387396
C23	H47	1.083523
C24	C26	1.393016
C24	C25	1.395210
C25	H48	1.083562
C26	H49	1.078192
C28	C29	1.490033
C28	C30	1.387760
C28	C31	1.388801
C30	C32	1.378432
C31	C33	1.378035
C32	H52	1.081343
C32	C34	1.386618
C33	H53	1.081325
C33	C34	1.387614
C34	H54	1.081035

Solvation input


CPCM Dielectric	-0.04989958Eh
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	-2014.65229670	Eh
Nuclear Repulsion	3298.53159113	Eh
Electronic Energy	-5313.18388783	Eh
One Electron Energy	-9317.23276882	Eh
Two Electron Energy	4004.04888099	Eh
Potential Energy	-4022.31644907	Eh
Kinetic Energy	2007.66415237	Eh
Virial Ratio	2.00348073
Dispersion correction	-0.025322759	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49991	23.94677	2.44686
y	-8.68513	7.31044	-1.37469
z	-14.68564	14.37064	-0.31500
μ [Debye]			7.17856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6522967	Eh
Final Single Point Energy	-2014.67761946
CPCM Dielectric	-0.04989958	Eh
Nuclear Repulsion	3298.53159113	Eh
Dispersion correction	-0.025322759	Eh

Report data

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