Flucycloxuron_E_CONF333_gas

Title:	Flucycloxuron_E_CONF333_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344104
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_CONF333_gas
Cl	-3.065595	0.424724	-5.682846
F	5.803069	1.662943	0.544625
F	4.850404	-2.438329	2.550272
O	-5.094306	1.130348	0.380996
O	1.605306	0.483531	-1.120119
O	3.262155	0.135178	2.660733
N	-4.908565	-0.156476	0.848324
N	1.126409	0.754759	1.104856
N	3.237642	0.099442	0.381709
C	-4.138910	-2.337456	0.417566
C	-2.892515	-2.520980	1.256582
C	-4.242012	-2.720948	1.857520
C	-4.469612	-0.963693	-0.031507
C	-4.162768	-0.626662	-1.439695
C	-5.074932	0.021472	-2.267689
C	-2.910931	-0.957162	-1.952602
C	-4.745640	0.334563	-3.575736
C	-2.561873	-0.630249	-3.251964
C	-3.486180	0.014281	-4.057971
C	-4.431417	2.015291	1.261793
C	-2.946399	1.780909	1.231842
C	-2.245449	1.402825	2.367754
C	-2.258391	1.828936	0.025131
C	-0.226440	1.111649	1.081623
C	-0.901996	1.078636	2.300338
C	-0.917106	1.501304	-0.065374
C	1.911992	0.464112	0.047106
C	5.279703	-0.380123	1.539886
C	3.828624	-0.020331	1.602782
C	6.227041	0.497115	1.035012
C	5.741170	-1.578305	2.065319
C	7.577149	0.212131	1.033042
C	7.080405	-1.911322	2.073046
C	7.991597	-1.002848	1.555640
H	-4.334726	-3.109268	-0.318211
H	-2.346275	-1.625128	1.526199
H	-2.274146	-3.387136	1.059016
H	-4.560365	-3.731786	2.074995
H	-4.610369	-1.973260	2.545066
H	-6.056746	0.280075	-1.896975
H	-2.182871	-1.449075	-1.321388
H	-5.461723	0.832849	-4.214274
H	-1.577407	-0.868997	-3.629496
H	-4.688924	3.014070	0.903382
H	-4.817072	1.909341	2.282328
H	-2.757527	1.337208	3.320040
H	-2.782610	2.106152	-0.881443
H	-0.379013	0.775654	3.200195
H	-0.424894	1.538963	-1.023018
H	1.549372	0.636799	2.018912
H	3.796086	-0.090826	-0.436727
H	8.282755	0.928374	0.636416
H	7.399340	-2.860870	2.478989
H	9.044907	-1.246228	1.560670

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	1.727881
F2	C30	1.333937
F3	C31	1.329769
O4	C20	1.413630
O4	N7	1.381597
O5	C27	1.206999
O6	C29	1.210095
N7	C13	1.272156
N8	C24	1.399325
N8	H50	1.014057
N8	C27	1.349241
N9	H51	1.008910
N9	C29	1.361846
N9	C27	1.415023
C10	C13	1.482651
C10	H35	1.084161
C10	C11	1.513648
C10	C12	1.493708
C11	H36	1.083338
C11	H37	1.082423
C11	C12	1.490723
C12	H39	1.080483
C12	H38	1.081868
C13	C14	1.480114
C14	C16	1.392623
C14	C15	1.392011
C15	C17	1.384719
C15	H40	1.080862
C16	C18	1.384578
C16	H41	1.081888
C17	C19	1.386135
C17	H42	1.081108
C18	C19	1.385428
C18	H43	1.081066
C20	C21	1.503699
C20	H45	1.096105
C20	H44	1.091938
C21	C22	1.387290
C21	C23	1.389897
C22	C25	1.383658
C22	H46	1.083226
C23	H47	1.083296
C23	C26	1.383683
C24	C25	1.393819
C24	C26	1.394436
C25	H48	1.083998
C26	H49	1.077392
C28	C31	1.387325
C28	C29	1.496341
C28	C30	1.386324
C30	C32	1.379859
C31	C33	1.380040
C32	H52	1.080831
C32	C34	1.386019
C33	H53	1.080810
C33	C34	1.386833
C34	H54	1.081074

Total SCF energy

	Value	Units
Total Energy	-2014.62625653	Eh
Nuclear Repulsion	3501.73782884	Eh
Electronic Energy	-5516.36408538	Eh
One Electron Energy	-9722.49802417	Eh
Two Electron Energy	4206.13393880	Eh
Potential Energy	-4022.37059985	Eh
Kinetic Energy	2007.74434331	Eh
Virial Ratio	2.00342768
Dispersion correction	-0.030125069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.09159	25.26298	2.17139
y	-6.06210	5.33752	-0.72458
z	13.94194	-13.32491	0.61703
μ [Debye]			6.02609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62625653	Eh
Final Single Point Energy	-2014.6563816
Nuclear Repulsion	3501.73782884	Eh
Dispersion correction	-0.030125069	Eh

Report data

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