Flucycloxuron_E_CONF228_gas

Title:	Flucycloxuron_E_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344133
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_CONF228_gas
Cl	-5.091452	-1.029899	-5.605547
F	5.672317	-1.941889	0.663974
F	6.510791	2.235790	2.566201
O	-4.465652	1.275172	0.264787
O	2.452167	0.752506	-1.246166
O	3.974454	0.717814	2.603546
N	-4.521280	0.150488	1.043677
N	1.861957	1.072998	0.946795
N	4.042627	0.543191	0.333089
C	-4.883808	-2.158039	1.136361
C	-5.875157	-3.213468	0.725078
C	-4.416722	-3.473060	0.575232
C	-4.744248	-0.903400	0.370099
C	-4.845664	-0.927714	-1.110554
C	-3.701851	-1.129841	-1.875311
C	-6.062717	-0.744656	-1.754074
C	-3.769865	-1.161689	-3.258611
C	-6.144968	-0.774025	-3.137218
C	-4.995524	-0.985627	-3.880825
C	-3.717686	2.269246	0.930258
C	-2.246152	1.964758	0.922500
C	-1.502421	1.933865	2.092523
C	-1.593126	1.682376	-0.271867
C	0.496351	1.364639	0.867115
C	-0.149686	1.645534	2.069285
C	-0.242219	1.383827	-0.316356
C	2.707593	0.797034	-0.067245
C	6.042169	0.162548	1.605572
C	4.584064	0.495609	1.581324
C	6.534917	-1.058803	1.171192
C	6.955519	1.055137	2.150208
C	7.871087	-1.393561	1.256572
C	8.301833	0.767925	2.244683
C	8.748371	-0.465215	1.795138
H	-4.749935	-2.013184	2.201412
H	-6.451723	-3.052823	-0.176767
H	-6.418160	-3.714792	1.515031
H	-3.933955	-4.156444	1.260795
H	-4.009396	-3.490215	-0.427256
H	-2.744527	-1.256717	-1.385267
H	-6.958420	-0.569827	-1.171959
H	-2.876795	-1.319532	-3.847226
H	-7.094877	-0.629191	-3.632658
H	-3.926140	3.189304	0.379547
H	-4.077979	2.402370	1.955853
H	-1.983121	2.130280	3.043166
H	-2.151780	1.686999	-1.200311
H	0.407545	1.628195	2.998887
H	0.226488	1.173182	-1.263214
H	2.271246	1.071004	1.875102
H	4.644532	0.362926	-0.456190
H	8.211450	-2.360044	0.912828
H	8.981841	1.496704	2.662758
H	9.799655	-0.706967	1.866664

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	1.727955
F2	C30	1.334612
F3	C31	1.328448
O4	N7	1.369189
O4	C20	1.410847
O5	C27	1.207096
O6	C29	1.210759
N7	C13	1.270473
N8	C27	1.348901
N8	C24	1.398672
N8	H50	1.014532
N9	C27	1.416693
N9	H51	1.008834
N9	C29	1.361436
C10	H35	1.083161
C10	C11	1.505276
C10	C12	1.504100
C10	C13	1.476737
C11	H36	1.082386
C11	H37	1.081760
C11	C12	1.488917
C12	H38	1.081700
C12	H39	1.082216
C13	C14	1.484321
C14	C16	1.388829
C14	C15	1.390689
C15	H40	1.082917
C15	C17	1.385337
C16	C18	1.385899
C16	H41	1.082454
C17	C19	1.385781
C17	H42	1.081183
C18	C19	1.385261
C18	H43	1.081094
C20	H44	1.092356
C20	C21	1.502726
C20	H45	1.095161
C21	C23	1.390214
C21	C22	1.386739
C22	H46	1.083224
C22	C25	1.383317
C23	C26	1.384218
C23	H47	1.083570
C24	C25	1.393369
C24	C26	1.395155
C25	H48	1.083959
C26	H49	1.077310
C28	C29	1.495857
C28	C30	1.386789
C28	C31	1.388363
C30	C32	1.380110
C31	C33	1.379847
C32	C34	1.386184
C32	H52	1.080785
C33	C34	1.386406
C33	H53	1.080887
C34	H54	1.081091

Total SCF energy

	Value	Units
Total Energy	-2014.63003353	Eh
Nuclear Repulsion	3348.95917471	Eh
Electronic Energy	-5363.58920823	Eh
One Electron Energy	-9416.89839615	Eh
Two Electron Energy	4053.30918791	Eh
Potential Energy	-4022.37204276	Eh
Kinetic Energy	2007.74200923	Eh
Virial Ratio	2.00343073
Dispersion correction	-0.026483402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.80153	27.64473	1.84320
y	-6.30815	5.67006	-0.63808
z	11.29685	-10.51850	0.77835
μ [Debye]			5.33799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63003353	Eh
Final Single Point Energy	-2014.65651693
Nuclear Repulsion	3348.95917471	Eh
Dispersion correction	-0.026483402	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License