Flucycloxuron_E_CONF263_gas

Title:	Flucycloxuron_E_CONF263_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344129
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_CONF263_gas
Cl	-2.016165	-0.220356	-5.271889
F	4.713953	-1.459212	3.135794
F	5.538684	1.282429	-0.538039
O	-5.231654	1.062580	0.141604
O	0.973230	-0.343570	-0.759134
O	3.347497	1.209226	2.259183
N	-5.055570	-0.131387	0.819567
N	0.933470	1.108323	1.005555
N	2.876603	-0.027969	0.401671
C	-4.127675	-2.295373	0.828123
C	-3.058349	-2.304224	1.897888
C	-4.489384	-2.512865	2.261227
C	-4.423766	-1.010413	0.150385
C	-3.871207	-0.836426	-1.212580
C	-4.647214	-0.410998	-2.286788
C	-2.516708	-1.083409	-1.418475
C	-4.082842	-0.234879	-3.539220
C	-1.934817	-0.887156	-2.659553
C	-2.726945	-0.466625	-3.714588
C	-4.675281	2.104595	0.917599
C	-3.177262	1.976173	0.972706
C	-2.510702	1.707068	2.159154
C	-2.442575	2.001267	-0.208328
C	-0.437910	1.423723	0.973459
C	-1.151548	1.432335	2.165478
C	-1.086433	1.737279	-0.215896
C	1.509723	0.229128	0.159164
C	5.091876	-0.071491	1.303175
C	3.690182	0.448313	1.384776
C	5.565911	-0.987659	2.228235
C	5.985420	0.397661	0.354854
C	6.870361	-1.436983	2.217065
C	7.301456	-0.015216	0.310514
C	7.732100	-0.937410	1.252105
H	-4.148685	-3.158291	0.172229
H	-2.604679	-1.352096	2.143862
H	-2.381457	-3.148201	1.926729
H	-4.805618	-3.508609	2.542129
H	-5.010936	-1.713346	2.767697
H	-5.702628	-0.218818	-2.153295
H	-1.886927	-1.390263	-0.594470
H	-4.691530	0.089245	-4.371894
H	-0.873410	-1.043491	-2.788566
H	-4.979609	3.025799	0.416608
H	-5.102575	2.107731	1.926997
H	-3.062850	1.672939	3.090556
H	-2.941786	2.200809	-1.148667
H	-0.652326	1.190215	3.095958
H	-0.543762	1.750392	-1.149345
H	1.492491	1.444183	1.780487
H	3.267286	-0.684291	-0.257474
H	7.201756	-2.159338	2.949512
H	7.970431	0.379443	-0.441074
H	8.758773	-1.275379	1.233064

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	1.729463
F2	C30	1.331112
F3	C31	1.334033
O4	C20	1.413335
O4	N7	1.384268
O5	C27	1.207923
O6	C29	1.208722
N7	C13	1.272662
N8	C27	1.349603
N8	H50	1.012831
N8	C24	1.407548
N9	C27	1.411832
N9	H51	1.008892
N9	C29	1.362076
C10	C11	1.512592
C10	C12	1.493962
C10	C13	1.482606
C10	H35	1.084097
C11	H36	1.082990
C11	H37	1.082272
C11	C12	1.491109
C12	H39	1.080629
C12	H38	1.081858
C13	C14	1.480968
C14	C16	1.392143
C14	C15	1.391797
C15	C17	1.384962
C15	H40	1.081042
C16	C18	1.384697
C16	H41	1.081558
C17	H42	1.081158
C17	C19	1.386693
C18	H43	1.080588
C18	C19	1.384706
C20	H44	1.091890
C20	C21	1.504523
C20	H45	1.096118
C21	C22	1.387220
C21	C23	1.391128
C22	H46	1.083301
C22	C25	1.386657
C23	H47	1.083174
C23	C26	1.381618
C24	C26	1.390491
C24	C25	1.389339
C25	H48	1.083346
C26	H49	1.079811
C28	C30	1.385572
C28	C29	1.497198
C28	C31	1.384860
C30	C32	1.379713
C31	C33	1.379994
C32	C34	1.386836
C32	H52	1.080786
C33	C34	1.386539
C33	H53	1.080818
C34	H54	1.081038

Total SCF energy

	Value	Units
Total Energy	-2014.62386521	Eh
Nuclear Repulsion	3566.11343305	Eh
Electronic Energy	-5580.73729826	Eh
One Electron Energy	-9851.45556663	Eh
Two Electron Energy	4270.71826837	Eh
Potential Energy	-4022.37610885	Eh
Kinetic Energy	2007.75224364	Eh
Virial Ratio	2.00342254
Dispersion correction	-0.032113877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.55283	27.68663	2.13380
y	-5.02749	4.37834	-0.64915
z	14.94572	-14.27874	0.66699
μ [Debye]			5.91719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62386521	Eh
Final Single Point Energy	-2014.65597909
Nuclear Repulsion	3566.11343305	Eh
Dispersion correction	-0.032113877	Eh

Report data

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