Flometoquin_CONF8_gas

Title:	Flometoquin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348796
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_CONF8_gas
F	5.579542	0.611982	0.832451
F	6.768869	0.743279	-0.959963
F	4.763013	1.531574	-0.922105
O	-1.784406	1.955332	0.939149
O	0.311532	-2.686505	0.756141
O	0.031539	3.073618	0.789873
O	5.140579	-0.659799	-0.939084
O	-0.710823	2.007503	-1.047349
N	-4.635644	-0.670394	-0.509545
C	-2.405409	-0.273453	0.332186
C	-3.407474	-1.121202	-0.181977
C	-3.978038	1.558585	0.120337
C	-4.917863	0.594146	-0.359527
C	-2.736583	1.092593	0.446097
C	-1.152523	-0.810773	0.677763
C	-1.876278	-3.007611	-0.087797
C	-3.111374	-2.487634	-0.372323
C	-0.899017	-2.132684	0.444879
C	-6.327514	1.000645	-0.688069
C	-4.342364	3.008918	0.224670
C	-1.547853	-4.450392	-0.319918
C	-7.229731	0.916071	0.543146
C	1.463268	-2.115658	0.313832
C	2.616619	-2.430847	1.021848
C	1.535151	-1.298938	-0.809696
C	-0.800811	2.320062	0.101339
C	3.839846	-1.932155	0.611955
C	2.762318	-0.798716	-1.215145
C	3.904512	-1.115111	-0.502820
C	1.193946	3.515688	0.096450
C	5.548776	0.536293	-0.498600
H	-0.386123	-0.191633	1.125625
H	-3.894978	-3.117257	-0.774161
H	-6.359959	2.007934	-1.107487
H	-6.700496	0.322533	-1.455505
H	-3.595350	3.581451	0.768297
H	-4.446827	3.457929	-0.765126
H	-5.292596	3.144803	0.740826
H	-1.260524	-4.952406	0.604393
H	-2.404925	-4.977233	-0.735114
H	-0.715762	-4.564901	-1.015913
H	-6.891762	1.575434	1.343762
H	-8.254208	1.194132	0.295689
H	-7.241725	-0.099945	0.936195
H	2.549880	-3.070843	1.891218
H	0.648883	-1.041791	-1.373509
H	4.740136	-2.184956	1.155267
H	2.821471	-0.177677	-2.098648
H	0.937898	4.107229	-0.782210
H	1.818854	2.676132	-0.209609
H	1.741205	4.132519	0.803127

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	1.333556
F2	C31	1.320729
F3	C31	1.336923
O4	C14	1.376248
O4	C26	1.342540
O5	C18	1.367125
O5	C23	1.359411
O6	C30	1.423886
O6	C26	1.317092
O7	C29	1.387623
O7	C31	1.338390
O8	C26	1.193849
N9	C13	1.304306
N9	C11	1.348677
C10	C11	1.409672
C10	C15	1.406364
C10	C14	1.410225
C11	C17	1.411043
C12	C13	1.429574
C12	C14	1.365459
C12	C20	1.499028
C13	C19	1.503428
C15	C18	1.365997
C15	H32	1.082259
C16	C18	1.415726
C16	C17	1.369961
C16	C21	1.497785
C17	H33	1.082559
C19	H34	1.091602
C19	C22	1.528738
C19	H35	1.089913
C20	H37	1.091888
C20	H38	1.089873
C20	H36	1.086901
C21	H40	1.088357
C21	H39	1.090379
C21	H41	1.090824
C22	H42	1.090857
C22	H43	1.090003
C22	H44	1.089459
C23	C24	1.389550
C23	C25	1.390868
C24	C27	1.383109
C24	H45	1.081598
C25	C28	1.385839
C25	H46	1.081425
C27	H47	1.081489
C27	C29	1.383642
C28	C29	1.382794
C28	H48	1.081557
C30	H50	1.090429
C30	H51	1.085986
C30	H49	1.089736

Total SCF energy

	Value	Units
Total Energy	-1581.00201142	Eh
Nuclear Repulsion	3128.83779374	Eh
Electronic Energy	-4709.83980516	Eh
One Electron Energy	-8386.30662123	Eh
Two Electron Energy	3676.46681607	Eh
Potential Energy	-3155.85421633	Eh
Kinetic Energy	1574.85220491	Eh
Virial Ratio	2.00390501
Dispersion correction	-0.025994640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.51687	55.09701	-0.41986
y	-0.65819	1.03051	0.37231
z	1.13837	-0.84415	0.29423
μ [Debye]			1.61052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00201142	Eh
Final Single Point Energy	-1581.02800606
Nuclear Repulsion	3128.83779374	Eh
Dispersion correction	-0.025994640	Eh

Report data

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