Flometoquin_CONF352_water

Title:	Flometoquin_CONF352_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348753
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_CONF352_water
F	5.276266	-1.855954	2.380872
F	6.238385	-2.583039	0.611908
F	7.221634	-1.106528	1.833684
O	-3.016477	2.336926	-1.433092
O	0.662999	-1.115735	-1.831795
O	-1.933402	4.151140	-1.759161
O	5.536373	-0.467238	0.660630
O	-1.772602	3.161236	0.256780
N	-4.177102	-0.962187	0.778808
C	-2.534955	0.142429	-0.611698
C	-2.981893	-0.959049	0.146696
C	-4.604437	1.270314	-0.020440
C	-4.952939	0.087518	0.704824
C	-3.398321	1.257017	-0.660150
C	-1.286505	0.076090	-1.262640
C	-0.938947	-2.172021	-0.378763
C	-2.159574	-2.101372	0.242100
C	-0.525215	-1.050178	-1.139106
C	-6.246682	0.023967	1.463806
C	-5.536353	2.440549	-0.075307
C	-0.078639	-3.392206	-0.275356
C	-6.103354	0.582822	2.878948
C	1.835554	-0.953050	-1.152839
C	1.905693	-0.464951	0.145459
C	2.994673	-1.285442	-1.845430
C	-2.188488	3.226630	-0.867520
C	3.143438	-0.324514	0.756678
C	4.227628	-1.138286	-1.236404
C	4.288953	-0.663081	0.062593
C	-1.014888	5.180971	-1.370802
C	6.048911	-1.492022	1.356485
H	-0.924560	0.893072	-1.873845
H	-2.518174	-2.942374	0.822641
H	-7.031433	0.565233	0.933718
H	-6.562108	-1.018137	1.519880
H	-6.472810	2.168146	-0.564484
H	-5.788523	2.791295	0.925628
H	-5.119316	3.283810	-0.619482
H	-0.625972	-4.205058	0.198284
H	0.256919	-3.737518	-1.253639
H	0.814443	-3.205186	0.324308
H	-7.052473	0.518160	3.411003
H	-5.363137	0.020719	3.448563
H	-5.796740	1.629179	2.875368
H	1.014423	-0.188382	0.692943
H	2.931463	-1.657618	-2.859544
H	3.201840	0.064872	1.764416
H	5.131051	-1.384184	-1.778545
H	-0.038646	4.761954	-1.130738
H	-1.394687	5.748789	-0.522750
H	-0.925520	5.834224	-2.232878

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	1.333715
F2	C31	1.334396
F3	C31	1.323482
O4	C26	1.340526
O4	C14	1.381828
O5	C23	1.364673
O5	C18	1.376942
O6	C30	1.433542
O6	C26	1.309508
O7	C29	1.397161
O7	C31	1.340556
O8	C26	1.200537
N9	C11	1.352072
N9	C13	1.307393
C10	C15	1.409523
C10	C11	1.410024
C10	C14	1.410693
C11	C17	1.410749
C12	C20	1.496973
C12	C14	1.365328
C12	C13	1.430548
C13	C19	1.501287
C15	H32	1.082606
C15	C18	1.365028
C16	C21	1.496554
C16	C18	1.416978
C16	C17	1.371274
C17	H33	1.083008
C19	C22	1.528231
C19	H35	1.090238
C19	H34	1.090778
C20	H37	1.090176
C20	H36	1.091077
C20	H38	1.086801
C21	H41	1.091865
C21	H39	1.088410
C21	H40	1.090356
C22	H44	1.090361
C22	H43	1.090111
C22	H42	1.089996
C23	C24	1.388790
C23	C25	1.390584
C24	H45	1.081939
C24	C27	1.387560
C25	C28	1.383020
C25	H46	1.082099
C27	H47	1.081928
C27	C29	1.381516
C28	H48	1.081922
C28	C29	1.384548
C30	H49	1.089153
C30	H51	1.085312
C30	H50	1.088971

Solvation input


CPCM Dielectric	-0.03357840Eh
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	-1581.01182116	Eh
Nuclear Repulsion	3045.94655030	Eh
Electronic Energy	-4626.95837146	Eh
One Electron Energy	-8221.53801884	Eh
Two Electron Energy	3594.57964738	Eh
Potential Energy	-3155.76555998	Eh
Kinetic Energy	1574.75373882	Eh
Virial Ratio	2.00397401
Dispersion correction	-0.025091670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.22513	56.08443	-1.14069
y	14.58850	-13.21715	1.37135
z	-0.82198	0.01698	-0.80500
μ [Debye]			4.97428

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01182116	Eh
Final Single Point Energy	-1581.03691283
CPCM Dielectric	-0.0335784	Eh
Nuclear Repulsion	3045.9465503	Eh
Dispersion correction	-0.025091670	Eh

Report data

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