Flometoquin_CONF259_gas

Title:	Flometoquin_CONF259_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348831
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_CONF259_gas
F	5.224161	1.455980	-1.150518
F	6.193505	0.507745	0.507551
F	7.075992	0.395167	-1.453429
O	-2.662737	2.049925	1.482813
O	0.525426	-1.870014	1.418544
O	-1.467387	3.807768	1.712936
O	5.303359	-0.765956	-1.086736
O	-2.002373	3.154360	-0.372144
N	-4.450283	-0.954039	-0.718501
C	-2.567043	-0.136763	0.555707
C	-3.216440	-1.130630	-0.205594
C	-4.524911	1.258644	0.222878
C	-5.083839	0.169663	-0.515334
C	-3.270305	1.070474	0.730961
C	-1.289231	-0.395052	1.091333
C	-1.303966	-2.607115	0.064219
C	-2.553663	-2.355382	-0.437208
C	-0.690988	-1.597198	0.846849
C	-6.445877	0.279012	-1.144289
C	-5.252934	2.553450	0.423910
C	-0.598182	-3.906453	-0.175424
C	-6.434784	1.123797	-2.417345
C	1.664931	-1.568028	0.745781
C	1.692227	-0.916864	-0.481101
C	2.854536	-1.953853	1.356510
C	-2.033359	3.028178	0.814323
C	2.911562	-0.636431	-1.082214
C	4.065344	-1.671681	0.754664
C	4.088103	-1.008004	-0.461674
C	-0.737973	4.918238	1.203854
C	5.931035	0.381647	-0.794593
H	-0.784502	0.336793	1.708347
H	-3.071741	-3.099327	-1.028996
H	-6.774655	-0.732084	-1.381418
H	-7.169517	0.686892	-0.434212
H	-5.025519	2.994908	1.393252
H	-4.975982	3.281186	-0.341529
H	-6.331735	2.425382	0.374467
H	-1.224674	-4.583976	-0.752402
H	0.332464	-3.765571	-0.728321
H	-0.342026	-4.401119	0.761867
H	-7.427503	1.158313	-2.866045
H	-6.123368	2.151008	-2.227807
H	-5.749744	0.701514	-3.151949
H	0.777393	-0.614174	-0.972548
H	2.822657	-2.470776	2.306216
H	2.934519	-0.135408	-2.040500
H	4.989172	-1.979709	1.225107
H	0.088323	4.596747	0.569981
H	-0.347015	5.438317	2.073332
H	-1.378401	5.591556	0.634143

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	1.334371
F2	C31	1.334305
F3	C31	1.321050
O4	C26	1.341631
O4	C14	1.376134
O5	C18	1.371469
O5	C23	1.357305
O6	C26	1.317418
O6	C30	1.422798
O7	C31	1.340268
O7	C29	1.387853
O8	C26	1.193560
N9	C13	1.305901
N9	C11	1.347823
C10	C15	1.409401
C10	C11	1.410343
C10	C14	1.408088
C11	C17	1.411714
C12	C20	1.498984
C12	C14	1.366599
C12	C13	1.429418
C13	C19	1.504224
C15	H32	1.082153
C15	C18	1.364852
C16	C17	1.369869
C16	C21	1.497945
C16	C18	1.417104
C17	H33	1.082623
C19	C22	1.527893
C19	H34	1.089330
C19	H35	1.092808
C20	H36	1.089140
C20	H37	1.091879
C20	H38	1.087501
C21	H41	1.090332
C21	H40	1.091625
C21	H39	1.088317
C22	H43	1.089985
C22	H42	1.089961
C22	H44	1.089608
C23	C24	1.389244
C23	C25	1.391765
C24	H45	1.081694
C24	C27	1.388077
C25	H46	1.081743
C25	C28	1.381266
C27	H47	1.081602
C27	C29	1.381081
C28	C29	1.385808
C28	H48	1.081506
C30	H50	1.085966
C30	H49	1.089916
C30	H51	1.089989

Total SCF energy

	Value	Units
Total Energy	-1581.00199751	Eh
Nuclear Repulsion	3055.19620465	Eh
Electronic Energy	-4636.19820216	Eh
One Electron Energy	-8239.08677598	Eh
Two Electron Energy	3602.88857382	Eh
Potential Energy	-3155.83797787	Eh
Kinetic Energy	1574.83598036	Eh
Virial Ratio	2.00391534
Dispersion correction	-0.025029078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.89369	57.05226	-0.84143
y	2.06959	-1.53051	0.53908
z	-2.91845	3.35565	0.43720
μ [Debye]			2.77250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.00199751	Eh
Final Single Point Energy	-1581.02702659
Nuclear Repulsion	3055.19620465	Eh
Dispersion correction	-0.025029078	Eh

Report data

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