Flometoquin_CONF399_gas

Title:	Flometoquin_CONF399_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348802
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Flometoquin_CONF399_gas
F	5.102343	-3.080612	2.024797
F	6.450343	-2.763171	0.388382
F	7.020284	-2.163153	2.376865
O	-2.522521	2.785330	0.026952
O	1.079226	-0.226235	-1.787657
O	-2.302581	4.759069	-0.759571
O	5.524333	-0.994571	1.370245
O	-3.831366	3.406679	-1.706333
N	-3.999893	-1.074017	0.125154
C	-2.223944	0.474069	-0.410736
C	-2.758810	-0.829159	-0.338999
C	-4.297139	1.274584	0.560941
C	-4.735438	-0.084330	0.553326
C	-3.052765	1.516729	0.049540
C	-0.914595	0.659361	-0.899104
C	-0.696856	-1.745627	-1.245554
C	-1.970562	-1.917091	-0.772239
C	-0.186293	-0.423989	-1.296263
C	-6.089114	-0.458970	1.091889
C	-5.170340	2.373149	1.087626
C	0.139399	-2.900574	-1.705924
C	-6.029467	-0.783321	2.584262
C	2.136563	-0.437782	-0.961918
C	2.010598	-0.666424	0.402862
C	3.397290	-0.403184	-1.548786
C	-2.978044	3.636573	-0.904779
C	3.145910	-0.871500	1.171379
C	4.527028	-0.604514	-0.777582
C	4.394007	-0.843609	0.580453
C	-2.636491	5.810362	-1.657885
C	6.007943	-2.234217	1.531095
H	-0.472763	1.645520	-0.951107
H	-2.410465	-2.904668	-0.715266
H	-6.818552	0.331314	0.905968
H	-6.429078	-1.339463	0.546853
H	-5.735548	2.049557	1.959685
H	-4.592352	3.243470	1.393049
H	-5.887387	2.700298	0.332525
H	-0.442324	-3.820430	-1.702737
H	0.516651	-2.744541	-2.716859
H	1.005858	-3.055734	-1.060399
H	-7.009717	-1.078543	2.958111
H	-5.337415	-1.604564	2.766800
H	-5.692342	0.069707	3.175095
H	1.039744	-0.681836	0.879107
H	3.485690	-0.216897	-2.610754
H	3.051350	-1.037911	2.235834
H	5.507556	-0.565053	-1.232274
H	-3.678408	6.112204	-1.551721
H	-2.456116	5.524765	-2.694048
H	-1.989269	6.641138	-1.392448

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C31	1.334255
F2	C31	1.334655
F3	C31	1.321064
O4	C14	1.375143
O4	C26	1.341730
O5	C18	1.371901
O5	C23	1.358145
O6	C30	1.422561
O6	C26	1.318079
O7	C31	1.340326
O7	C29	1.387155
O8	C26	1.193105
N9	C11	1.347472
N9	C13	1.305311
C10	C11	1.410543
C10	C14	1.409233
C10	C15	1.409692
C11	C17	1.411605
C12	C20	1.498907
C12	C14	1.366979
C12	C13	1.427869
C13	C19	1.504275
C15	H32	1.081864
C15	C18	1.364480
C16	C21	1.498388
C16	C17	1.369582
C16	C18	1.417735
C17	H33	1.082621
C19	H34	1.091419
C19	C22	1.528378
C19	H35	1.089912
C20	H37	1.088491
C20	H38	1.091495
C20	H36	1.088420
C21	H40	1.090255
C21	H41	1.091572
C21	H39	1.088369
C22	H44	1.091052
C22	H43	1.089356
C22	H42	1.089867
C23	C25	1.391058
C23	C24	1.389521
C24	C27	1.386221
C24	H45	1.081482
C25	H46	1.081801
C25	C28	1.382605
C27	C29	1.381201
C27	H47	1.081526
C28	C29	1.385323
C28	H48	1.081544
C30	H51	1.086067
C30	H50	1.089832
C30	H49	1.089941

Total SCF energy

	Value	Units
Total Energy	-1581.00211178	Eh
Nuclear Repulsion	3019.52488853	Eh
Electronic Energy	-4600.52700031	Eh
One Electron Energy	-8167.73933494	Eh
Two Electron Energy	3567.21233463	Eh
Potential Energy	-3155.84558609	Eh
Kinetic Energy	1574.84347431	Eh
Virial Ratio	2.00391063
Dispersion correction	-0.024866875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.98622	58.10000	-0.88622
y	16.09153	-14.92637	1.16516
z	-4.45443	4.35733	-0.09710
μ [Debye]			3.72911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00211178	Eh
Final Single Point Energy	-1581.02697865
Nuclear Repulsion	3019.52488853	Eh
Dispersion correction	-0.024866875	Eh

Report data

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