Flometoquin_CONF364_gas

Title:	Flometoquin_CONF364_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348811
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_CONF364_gas
F	5.377222	-2.234777	2.249379
F	6.293223	-2.830355	0.407551
F	7.351494	-1.523868	1.751669
O	-2.954720	2.392697	-1.325016
O	0.784542	-0.930896	-1.830211
O	-2.145920	4.361391	-1.512073
O	5.684653	-0.703727	0.667892
O	-2.452304	3.534289	0.557342
N	-4.085898	-1.022155	0.707044
C	-2.448625	0.192820	-0.590375
C	-2.882996	-0.955224	0.103261
C	-4.569826	1.221379	-0.014759
C	-4.895169	0.001587	0.655422
C	-3.342235	1.280696	-0.613271
C	-1.185307	0.189315	-1.214699
C	-0.807192	-2.096613	-0.450896
C	-2.035019	-2.082113	0.155653
C	-0.401370	-0.925651	-1.142809
C	-6.204085	-0.159096	1.378723
C	-5.510756	2.386646	-0.059420
C	0.067777	-3.312674	-0.418159
C	-6.225455	0.577008	2.717090
C	1.957887	-0.864651	-1.151494
C	2.058239	-0.489581	0.182330
C	3.102213	-1.180925	-1.875505
C	-2.507344	3.449587	-0.631841
C	3.303965	-0.455658	0.792774
C	4.341462	-1.138929	-1.265929
C	4.435019	-0.784515	0.069846
C	-1.629304	5.574628	-0.978636
C	6.159909	-1.809874	1.256632
H	-0.837660	1.047120	-1.774604
H	-2.397580	-2.953660	0.685863
H	-7.036213	0.178340	0.755765
H	-6.351009	-1.225313	1.547551
H	-6.549245	2.071685	0.015871
H	-5.317639	3.078268	0.762780
H	-5.412257	2.946183	-0.988802
H	0.393133	-3.600525	-1.418173
H	0.967778	-3.151750	0.177920
H	-0.466736	-4.155778	0.015629
H	-7.172815	0.414503	3.231043
H	-5.426937	0.217923	3.365743
H	-6.096251	1.652848	2.599089
H	1.177780	-0.222044	0.751718
H	3.012777	-1.461198	-2.916434
H	3.386532	-0.157825	1.829316
H	5.232563	-1.375931	-1.830972
H	-1.379764	6.191402	-1.836993
H	-0.733576	5.400841	-0.382624
H	-2.367880	6.088387	-0.363340

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	1.333675
F2	C31	1.334201
F3	C31	1.321641
O4	C26	1.340766
O4	C14	1.375971
O5	C18	1.370743
O5	C23	1.357123
O6	C26	1.317886
O6	C30	1.422460
O7	C29	1.387721
O7	C31	1.340166
O8	C26	1.193466
N9	C11	1.347593
N9	C13	1.305998
C10	C11	1.409899
C10	C14	1.408026
C10	C15	1.409172
C11	C17	1.411272
C12	C20	1.498396
C12	C14	1.367009
C12	C13	1.429295
C13	C19	1.504076
C15	C18	1.364872
C15	H32	1.081749
C16	C21	1.498482
C16	C18	1.419362
C16	C17	1.369551
C17	H33	1.082667
C19	H34	1.092875
C19	C22	1.527590
C19	H35	1.089453
C20	H37	1.091626
C20	H36	1.087809
C20	H38	1.089282
C21	H41	1.088439
C21	H39	1.090295
C21	H40	1.091425
C22	H43	1.089644
C22	H42	1.089975
C22	H44	1.089977
C23	C24	1.389185
C23	C25	1.390577
C24	C27	1.387669
C24	H45	1.082121
C25	C28	1.381696
C25	H46	1.081705
C27	C29	1.382047
C27	H47	1.081638
C28	C29	1.385156
C28	H48	1.081436
C30	H49	1.086028
C30	H51	1.089969
C30	H50	1.089844

Total SCF energy

	Value	Units
Total Energy	-1581.00176014	Eh
Nuclear Repulsion	3029.39842368	Eh
Electronic Energy	-4610.40018382	Eh
One Electron Energy	-8187.47609281	Eh
Two Electron Energy	3577.07590899	Eh
Potential Energy	-3155.84549706	Eh
Kinetic Energy	1574.84373693	Eh
Virial Ratio	2.00391024
Dispersion correction	-0.025081147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.80859	57.86458	-0.94401
y	16.77411	-15.74535	1.02876
z	-0.37556	-0.15777	-0.53333
μ [Debye]			3.79906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00176014	Eh
Final Single Point Energy	-1581.02684128
Nuclear Repulsion	3029.39842368	Eh
Dispersion correction	-0.025081147	Eh

Report data

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