Flometoquin_CONF154_water

Title:	Flometoquin_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348791
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_CONF154_water
F	7.152130	-0.962566	-1.835427
F	5.217017	-1.650385	-2.484595
F	5.585789	0.449722	-2.225912
O	-2.750517	1.999695	1.894492
O	0.492055	-1.874233	1.572479
O	-1.484996	3.544585	2.651795
O	5.531198	-0.858975	-0.426062
O	-1.415097	3.094299	0.445468
N	-4.165852	-0.549159	-1.041659
C	-2.492143	-0.002289	0.616522
C	-3.018541	-0.841505	-0.385646
C	-4.365966	1.491283	0.222089
C	-4.812975	0.548218	-0.760449
C	-3.217573	1.178296	0.886464
C	-1.296335	-0.362599	1.268873
C	-1.154023	-2.376880	-0.099828
C	-2.327680	-2.025618	-0.716998
C	-0.657244	-1.513012	0.905395
C	-6.084651	0.840188	-1.504264
C	-5.138051	2.746780	0.475534
C	-0.423691	-3.633878	-0.454327
C	-6.497982	-0.198171	-2.529626
C	1.699742	-1.588432	0.998955
C	1.855303	-0.709348	-0.062979
C	2.808624	-2.217300	1.552761
C	-1.830168	2.913321	1.557409
C	3.122349	-0.450393	-0.570545
C	4.067932	-1.970047	1.038817
C	4.218538	-1.088163	-0.018939
C	-0.476394	4.554226	2.523062
C	5.848199	-0.760526	-1.723375
H	-0.875984	0.250555	2.055807
H	-2.746696	-2.665563	-1.483786
H	-6.888047	0.972439	-0.772413
H	-5.984522	1.816950	-1.988547
H	-6.169122	2.522886	0.752650
H	-4.710837	3.350905	1.271791
H	-5.178705	3.365288	-0.422592
H	0.549395	-3.422925	-0.902039
H	-0.245767	-4.257437	0.422702
H	-0.995791	-4.219433	-1.171393
H	-5.752069	-0.317936	-3.314503
H	-6.666233	-1.174761	-2.077166
H	-7.429337	0.108874	-3.005143
H	1.007460	-0.201880	-0.503270
H	2.687192	-2.903073	2.380993
H	3.213884	0.259565	-1.380668
H	4.932903	-2.462376	1.463365
H	-0.795990	5.347170	1.848649
H	0.462282	4.125526	2.175073
H	-0.340330	4.961357	3.519891

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	1.324240
F2	C31	1.330299
F3	C31	1.336452
O4	C26	1.339918
O4	C14	1.381650
O5	C23	1.367158
O5	C18	1.377087
O6	C26	1.309702
O6	C30	1.432908
O7	C31	1.339105
O7	C29	1.393324
O8	C26	1.200604
N9	C13	1.304639
N9	C11	1.353566
C10	C11	1.409155
C10	C15	1.409022
C10	C14	1.411701
C11	C17	1.410392
C12	C20	1.495534
C12	C14	1.363144
C12	C13	1.433377
C13	C19	1.501888
C15	H32	1.082552
C15	C18	1.365285
C16	C17	1.371771
C16	C21	1.496362
C16	C18	1.415461
C17	H33	1.083083
C19	H35	1.094815
C19	H34	1.094779
C19	C22	1.516707
C20	H36	1.090885
C20	H38	1.091254
C20	H37	1.086970
C21	H41	1.088282
C21	H39	1.091716
C21	H40	1.090717
C22	H42	1.089386
C22	H44	1.089869
C22	H43	1.089384
C23	C25	1.389890
C23	C24	1.387333
C24	H45	1.081766
C24	C27	1.389276
C25	C28	1.382436
C25	H46	1.082127
C27	H47	1.081073
C27	C29	1.382986
C28	H48	1.082037
C28	C29	1.385370
C30	H51	1.085328
C30	H50	1.089033
C30	H49	1.088914

Solvation input


CPCM Dielectric	-0.03310326Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1581.01017430	Eh
Nuclear Repulsion	3049.56331472	Eh
Electronic Energy	-4630.57348902	Eh
One Electron Energy	-8228.83231491	Eh
Two Electron Energy	3598.25882589	Eh
Potential Energy	-3155.75489887	Eh
Kinetic Energy	1574.74472457	Eh
Virial Ratio	2.00397871
Dispersion correction	-0.024727053	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.14113	55.15572	-0.98541
y	7.74090	-6.69125	1.04965
z	5.20827	-4.13999	1.06828
μ [Debye]			4.55686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.0101743	Eh
Final Single Point Energy	-1581.03490135
CPCM Dielectric	-0.03310326	Eh
Nuclear Repulsion	3049.56331472	Eh
Dispersion correction	-0.024727053	Eh

Report data

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