Flucycloxuron_E_CONF110_gas

Title:	Flucycloxuron_E_CONF110_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344157
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_CONF110_gas
Cl	-6.230469	-5.399598	0.897669
F	6.610621	2.512931	1.551723
F	5.613634	-1.353661	-0.875353
O	-4.453098	0.883137	0.523305
O	2.549006	3.548904	-0.267817
O	3.931421	-0.101748	1.119657
N	-4.216833	0.917242	-0.821475
N	1.854367	1.606298	0.731041
N	4.080468	1.950852	0.140679
C	-4.067265	-0.222665	-2.867943
C	-3.494717	0.972753	-3.557633
C	-2.608685	-0.190639	-3.269066
C	-4.406748	-0.187044	-1.422787
C	-4.868160	-1.454194	-0.813416
C	-5.931972	-1.511755	0.085725
C	-4.242840	-2.645603	-1.177040
C	-6.357733	-2.721776	0.605992
C	-4.647932	-3.860111	-0.649886
C	-5.707413	-3.890018	0.241684
C	-3.825113	1.996465	1.124310
C	-2.326722	1.924940	1.031178
C	-1.652681	0.738879	1.305815
C	-1.575956	3.028013	0.658091
C	0.469300	1.785661	0.820454
C	-0.278371	0.668888	1.200763
C	-0.192975	2.980471	0.557019
C	2.755507	2.448963	0.184461
C	6.051571	0.588904	0.345366
C	4.585864	0.767509	0.588135
C	7.014422	1.446825	0.857906
C	6.508593	-0.520436	-0.356425
C	8.367562	1.235038	0.689177
C	7.851538	-0.765370	-0.558797
C	8.775141	0.121064	-0.026686
H	-4.707013	-0.869535	-3.458164
H	-3.359763	1.870423	-2.971084
H	-3.800863	1.141478	-4.581628
H	-2.291020	-0.824925	-4.086968
H	-1.883905	-0.080478	-2.472151
H	-6.451303	-0.609420	0.373485
H	-3.417298	-2.625913	-1.876680
H	-7.191533	-2.755906	1.293481
H	-4.145553	-4.775127	-0.931392
H	-4.188778	2.929818	0.681132
H	-4.155641	1.969353	2.165440
H	-2.206158	-0.148227	1.588164
H	-2.077278	3.959967	0.424874
H	0.223522	-0.269524	1.407635
H	0.350843	3.861229	0.258864
H	2.216985	0.713585	1.046871
H	4.710279	2.603195	-0.301497
H	9.080656	1.926610	1.114910
H	8.162316	-1.634105	-1.121923
H	9.830971	-0.060086	-0.172140

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	1.727060
F2	C30	1.334548
F3	C31	1.328346
O4	C20	1.412470
O4	N7	1.365803
O5	C27	1.207091
O6	C29	1.210958
N7	C13	1.271649
N8	C24	1.399491
N8	C27	1.349403
N8	H50	1.013991
N9	C27	1.416176
N9	H51	1.008827
N9	C29	1.362330
C10	C11	1.494158
C10	C13	1.484922
C10	C12	1.513070
C10	H35	1.084472
C11	H36	1.080770
C11	C12	1.490572
C11	H37	1.082016
C12	H39	1.082827
C12	H38	1.082679
C13	C14	1.479832
C14	C16	1.393809
C14	C15	1.394082
C15	C17	1.384233
C15	H40	1.080148
C16	C18	1.384565
C16	H41	1.082314
C17	H42	1.081216
C17	C19	1.385794
C18	C19	1.385024
C18	H43	1.081150
C20	C21	1.502985
C20	H45	1.092674
C20	H44	1.095357
C21	C23	1.385501
C21	C22	1.391581
C22	C25	1.380095
C22	H46	1.083058
C23	C26	1.387484
C23	H47	1.083629
C24	C26	1.391250
C24	C25	1.396721
C25	H48	1.084117
C26	H49	1.077204
C28	C29	1.496373
C28	C31	1.389969
C28	C30	1.387735
C30	C32	1.379968
C31	C33	1.380018
C32	H52	1.080751
C32	C34	1.385467
C33	H53	1.080923
C33	C34	1.386344
C34	H54	1.081087

Total SCF energy

	Value	Units
Total Energy	-2014.63090319	Eh
Nuclear Repulsion	3339.85057595	Eh
Electronic Energy	-5354.48147915	Eh
One Electron Energy	-9398.71072826	Eh
Two Electron Energy	4044.22924911	Eh
Potential Energy	-4022.34895918	Eh
Kinetic Energy	2007.71805598	Eh
Virial Ratio	2.00344314
Dispersion correction	-0.025753875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.49557	19.48856	1.99299
y	12.13648	-12.32475	-0.18826
z	-12.80104	12.27013	-0.53092
μ [Debye]			5.26424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63090319	Eh
Final Single Point Energy	-2014.65665707
Nuclear Repulsion	3339.85057595	Eh
Dispersion correction	-0.025753875	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License