Flucycloxuron_E_CONF329_gas

Title:	Flucycloxuron_E_CONF329_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344107
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_CONF329_gas
Cl	-3.293814	-5.572403	0.025484
F	5.076296	1.209277	-1.835761
F	5.797523	-0.155289	2.564656
O	-5.057286	0.627925	0.610469
O	1.882761	3.528436	0.517328
O	3.267977	-0.356944	0.924413
N	-4.820602	1.042380	-0.680918
N	1.185368	1.387749	0.948849
N	3.425121	1.889671	0.569770
C	-4.034791	0.517762	-2.834077
C	-4.114586	1.943192	-3.273949
C	-2.776340	1.338111	-3.021504
C	-4.405391	0.121845	-1.453746
C	-4.167237	-1.288818	-1.075364
C	-2.951477	-1.877876	-1.414503
C	-5.113136	-2.053625	-0.397429
C	-2.672050	-3.190303	-1.073393
C	-4.852691	-3.372918	-0.066768
C	-3.628892	-3.931902	-0.399984
C	-4.490804	1.581186	1.486851
C	-2.990534	1.580883	1.388225
C	-2.278445	2.726370	1.071180
C	-2.280594	0.393670	1.543590
C	-0.199320	1.528918	1.086575
C	-0.897543	2.721953	0.925528
C	-0.909746	0.366214	1.395520
C	2.090455	2.350401	0.676380
C	5.388171	0.524131	0.372099
C	3.921676	0.624659	0.651265
C	5.909803	0.778268	-0.886986
C	6.269709	0.071312	1.343088
C	7.243185	0.592677	-1.190273
C	7.612350	-0.119855	1.088134
C	8.087334	0.139634	-0.188574
H	-4.224100	-0.242406	-3.583615
H	-4.490966	2.663181	-2.561637
H	-4.408850	2.123918	-4.299237
H	-2.140170	1.104464	-3.865576
H	-2.248447	1.638284	-2.124474
H	-2.201749	-1.297843	-1.936288
H	-6.070117	-1.626640	-0.133457
H	-1.719006	-3.631882	-1.329263
H	-5.596227	-3.961871	0.451973
H	-4.889105	2.580885	1.280298
H	-4.825451	1.281964	2.482440
H	-2.809513	3.658565	0.919391
H	-2.804426	-0.528148	1.764587
H	-0.383522	3.636454	0.680394
H	-0.381304	-0.572514	1.517130
H	1.556632	0.451472	1.067512
H	4.068052	2.639716	0.364995
H	7.605971	0.793129	-2.188539
H	8.267871	-0.466510	1.874516
H	9.135284	-0.012952	-0.405880

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	1.727583
F2	C30	1.334420
F3	C31	1.329111
O4	C20	1.413384
O4	N7	1.376762
O5	C27	1.206731
O6	C29	1.210569
N7	C13	1.271632
N8	C24	1.398663
N8	C27	1.349118
N8	H50	1.014166
N9	C29	1.361420
N9	C27	1.415970
N9	H51	1.008891
C10	C11	1.493889
C10	C12	1.513869
C10	H35	1.084205
C10	C13	1.483040
C11	C12	1.490219
C11	H37	1.081882
C11	H36	1.080479
C12	H39	1.083253
C12	H38	1.082479
C13	C14	1.479818
C14	C16	1.392570
C14	C15	1.392866
C15	H40	1.082030
C15	C17	1.384522
C16	C18	1.384811
C16	H41	1.080653
C17	C19	1.385278
C17	H42	1.081089
C18	H43	1.081112
C18	C19	1.386066
C20	C21	1.503508
C20	H44	1.095767
C20	H45	1.092117
C21	C22	1.385543
C21	C23	1.391987
C22	H46	1.083541
C22	C25	1.388569
C23	H47	1.083046
C23	C26	1.379095
C24	C25	1.391684
C24	C26	1.397152
C25	H48	1.077321
C26	H49	1.084090
C28	C29	1.496211
C28	C31	1.387434
C28	C30	1.386355
C30	C32	1.379976
C31	C33	1.379939
C32	C34	1.386087
C32	H52	1.080893
C33	H53	1.080867
C33	C34	1.386697
C34	H54	1.081066

Total SCF energy

	Value	Units
Total Energy	-2014.62799104	Eh
Nuclear Repulsion	3458.04081272	Eh
Electronic Energy	-5472.66880375	Eh
One Electron Energy	-9634.95108344	Eh
Two Electron Energy	4162.28227968	Eh
Potential Energy	-4022.36402846	Eh
Kinetic Energy	2007.73603742	Eh
Virial Ratio	2.00343270
Dispersion correction	-0.028494746	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.89401	24.95752	2.06351
y	16.08755	-16.13845	-0.05090
z	-10.02106	9.45624	-0.56482
μ [Debye]			5.43949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62799104	Eh
Final Single Point Energy	-2014.65648578
Nuclear Repulsion	3458.04081272	Eh
Dispersion correction	-0.028494746	Eh

Report data

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