Flucycloxuron_E_CONF307_gas

Title:	Flucycloxuron_E_CONF307_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344119
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_CONF307_gas
Cl	-3.964267	-5.093722	1.768392
F	6.390429	2.097992	1.806002
F	5.176426	-1.008904	-1.440391
O	-4.692713	1.132552	0.669125
O	2.121837	2.883263	-1.475559
O	3.722748	0.336814	1.382575
N	-4.712347	1.185268	-0.700288
N	1.573779	1.679458	0.397318
N	3.738293	1.694317	-0.451041
C	-4.755270	-0.005034	-2.711562
C	-3.946296	-1.005186	-3.492517
C	-5.428680	-1.131636	-3.447196
C	-4.685136	0.033411	-1.236852
C	-4.531353	-1.229163	-0.472594
C	-5.620686	-2.038192	-0.176963
C	-3.265827	-1.618139	-0.045755
C	-5.454368	-3.226679	0.517425
C	-3.085376	-2.804884	0.644234
C	-4.183994	-3.605253	0.917565
C	-4.042902	2.284350	1.169254
C	-2.556832	2.198015	0.975581
C	-1.920126	2.854722	-0.067156
C	-1.787458	1.377945	1.794601
C	0.199512	1.900973	0.529327
C	-0.558449	2.724002	-0.299613
C	-0.432150	1.231574	1.580039
C	2.399763	2.145899	-0.562110
C	5.748617	0.560684	0.179948
C	4.301367	0.840973	0.447563
C	6.748847	1.183716	0.907313
C	6.134214	-0.390099	-0.749574
C	8.085682	0.898803	0.715135
C	7.457353	-0.710966	-0.974737
C	8.427247	-0.054850	-0.232061
H	-4.854783	0.980610	-3.149474
H	-3.362523	-1.730492	-2.940478
H	-3.476047	-0.657437	-4.402353
H	-6.003207	-0.869190	-4.325441
H	-5.845525	-1.949567	-2.874736
H	-6.614689	-1.737143	-0.482448
H	-2.412443	-0.984204	-0.251985
H	-6.306534	-3.851523	0.745818
H	-2.098533	-3.104772	0.968587
H	-4.447322	3.185179	0.696725
H	-4.296506	2.313991	2.230575
H	-2.500677	3.485132	-0.729336
H	-2.253740	0.838097	2.610046
H	-0.103323	3.254366	-1.119564
H	0.146032	0.589939	2.235344
H	1.998696	1.069037	1.086994
H	4.327323	2.064203	-1.182113
H	8.838534	1.410911	1.297725
H	7.717521	-1.459367	-1.709922
H	9.469446	-0.292632	-0.393323

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	1.728504
F2	C30	1.331167
F3	C31	1.333231
O4	N7	1.370568
O4	C20	1.413868
O5	C27	1.206374
O6	C29	1.209638
N7	C13	1.270990
N8	C24	1.398251
N8	C27	1.349192
N8	H50	1.014308
N9	C27	1.417013
N9	H51	1.009078
N9	C29	1.361153
C10	C13	1.476877
C10	H35	1.083127
C10	C12	1.504616
C10	C11	1.504870
C11	H36	1.082408
C11	C12	1.488458
C11	H37	1.081603
C12	H39	1.081888
C12	H38	1.081792
C13	C14	1.483857
C14	C15	1.388730
C14	C16	1.391061
C15	C17	1.386484
C15	H40	1.082587
C16	H41	1.082898
C16	C18	1.384562
C17	C19	1.384659
C17	H42	1.081101
C18	H43	1.081202
C18	C19	1.386457
C20	C21	1.501122
C20	H45	1.091602
C20	H44	1.094684
C21	C22	1.387069
C21	C23	1.391131
C22	C25	1.387548
C22	H46	1.083023
C23	C26	1.379971
C23	H47	1.083423
C24	C26	1.396813
C24	C25	1.392488
C25	H48	1.077379
C26	H49	1.084165
C28	C29	1.498236
C28	C30	1.384806
C28	C31	1.384444
C30	C32	1.380303
C31	C33	1.379982
C32	C34	1.386831
C32	H52	1.080950
C33	H53	1.080874
C33	C34	1.386633
C34	H54	1.081076

Total SCF energy

	Value	Units
Total Energy	-2014.62898863	Eh
Nuclear Repulsion	3396.60599158	Eh
Electronic Energy	-5411.23498020	Eh
One Electron Energy	-9512.00203619	Eh
Two Electron Energy	4100.76705598	Eh
Potential Energy	-4022.37788119	Eh
Kinetic Energy	2007.74889256	Eh
Virial Ratio	2.00342677
Dispersion correction	-0.027172448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.17559	28.03792	1.86233
y	8.14707	-8.40578	-0.25871
z	-13.91299	13.34585	-0.56715
μ [Debye]			4.99182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62898863	Eh
Final Single Point Energy	-2014.65616108
Nuclear Repulsion	3396.60599158	Eh
Dispersion correction	-0.027172448	Eh

Report data

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