Flucycloxuron_E_CONF46_gas

Title:	Flucycloxuron_E_CONF46_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344079
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_CONF46_gas
Cl	-6.490177	-0.852003	-5.767075
F	6.070040	-2.158286	1.256130
F	6.695309	2.375731	2.137953
O	-4.124231	0.981954	0.063895
O	3.018013	2.112776	-0.826300
O	4.121554	-0.139986	2.473008
N	-4.044017	-0.260854	0.611906
N	2.163626	1.048799	1.015686
N	4.442251	1.039311	0.548374
C	-4.514386	-2.559740	0.449179
C	-4.149771	-2.804281	1.876195
C	-5.580474	-2.899384	1.464937
C	-4.471132	-1.195679	-0.137159
C	-4.963798	-1.056210	-1.526722
C	-4.291580	-0.304708	-2.489775
C	-6.114198	-1.743797	-1.906784
C	-4.754558	-0.245475	-3.792766
C	-6.597654	-1.677096	-3.202720
C	-5.909564	-0.927890	-4.141826
C	-3.471569	1.912898	0.910536
C	-1.983712	1.726404	0.935427
C	-1.176112	2.268928	-0.055319
C	-1.374924	0.959734	1.921802
C	0.793244	1.309583	0.922737
C	0.196069	2.074646	-0.077442
C	-0.009365	0.755610	1.920563
C	3.140202	1.454434	0.177503
C	6.337566	0.115736	1.689801
C	4.855379	0.318509	1.627033
C	6.886565	-1.149460	1.544395
C	7.207779	1.154546	1.979332
C	8.241436	-1.383963	1.660768
C	8.568028	0.965997	2.116969
C	9.074022	-0.314167	1.952615
H	-4.271332	-3.345450	-0.257788
H	-3.843698	-1.952207	2.465870
H	-3.619170	-3.720256	2.098940
H	-6.045136	-3.875413	1.408713
H	-6.245895	-2.101175	1.768105
H	-3.387083	0.227148	-2.232411
H	-6.649651	-2.337968	-1.177624
H	-4.219095	0.330458	-4.534722
H	-7.498371	-2.206965	-3.479586
H	-3.734044	2.888561	0.498126
H	-3.885718	1.852223	1.922007
H	-1.622903	2.870196	-0.838883
H	-1.977598	0.510448	2.700646
H	0.786316	2.517526	-0.862247
H	0.440348	0.155184	2.703009
H	2.463658	0.489491	1.806814
H	5.141678	1.352278	-0.107983
H	8.630985	-2.383409	1.527798
H	9.211287	1.802200	2.351721
H	10.137184	-0.481897	2.054012

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	1.727514
F2	C30	1.329489
F3	C31	1.333821
O4	C20	1.417542
O4	N7	1.360633
O5	C27	1.206634
O6	C29	1.210120
N7	C13	1.271780
N8	C24	1.398068
N8	C27	1.349367
N8	H50	1.014262
N9	C27	1.416052
N9	H51	1.008936
N9	C29	1.361520
C10	C11	1.493023
C10	C12	1.511180
C10	C13	1.485371
C10	H35	1.084536
C11	H36	1.080476
C11	H37	1.081741
C11	C12	1.491673
C12	H39	1.082513
C12	H38	1.082453
C13	C14	1.480897
C14	C15	1.394311
C14	C16	1.393070
C15	H40	1.080380
C15	C17	1.384067
C16	C18	1.384785
C16	H41	1.082323
C17	C19	1.386208
C17	H42	1.081165
C18	H43	1.081068
C18	C19	1.384448
C20	C21	1.499706
C20	H45	1.094657
C20	H44	1.091281
C21	C22	1.388570
C21	C23	1.389727
C22	H46	1.084029
C22	C25	1.386043
C23	C26	1.380732
C23	H47	1.082438
C24	C25	1.393663
C24	C26	1.395251
C25	H48	1.077243
C26	H49	1.083963
C28	C30	1.386818
C28	C29	1.497309
C28	C31	1.385722
C30	C32	1.379931
C31	C33	1.380135
C32	H52	1.080889
C32	C34	1.386664
C33	H53	1.080799
C33	C34	1.386312
C34	H54	1.081077

Total SCF energy

	Value	Units
Total Energy	-2014.63080985	Eh
Nuclear Repulsion	3291.10018368	Eh
Electronic Energy	-5305.73099353	Eh
One Electron Energy	-9301.16401274	Eh
Two Electron Energy	3995.43301921	Eh
Potential Energy	-4022.36618494	Eh
Kinetic Energy	2007.73537509	Eh
Virial Ratio	2.00343443
Dispersion correction	-0.025196435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.88282	24.81462	1.93181
y	-5.96643	5.34170	-0.62474
z	13.91662	-13.05806	0.85856
μ [Debye]			5.60310

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63080985	Eh
Final Single Point Energy	-2014.65600629
Nuclear Repulsion	3291.10018368	Eh
Dispersion correction	-0.025196435	Eh

Report data

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