Flometoquin_CONF382_water

Title:	Flometoquin_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348746
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_CONF382_water
F	5.169282	-3.262339	1.831987
F	6.278419	-2.996330	0.021861
F	7.191498	-2.519738	1.913799
O	-2.694194	2.883394	0.049211
O	1.076446	0.005693	-1.630036
O	-2.572760	4.811643	-0.862567
O	5.667235	-1.193058	1.178261
O	-3.860402	3.248314	-1.845763
N	-3.971853	-1.042911	0.293138
C	-2.259864	0.567863	-0.274078
C	-2.731434	-0.755923	-0.160365
C	-4.402251	1.307163	0.601425
C	-4.769897	-0.073022	0.657597
C	-3.153831	1.583551	0.121099
C	-0.955783	0.802897	-0.754384
C	-0.620674	-1.599157	-1.030459
C	-1.887473	-1.815985	-0.552298
C	-0.172655	-0.256114	-1.113867
C	-6.120902	-0.470931	1.177754
C	-5.360740	2.379282	1.019157
C	0.251366	-2.736774	-1.463237
C	-6.118960	-0.643282	2.695953
C	2.177122	-0.302091	-0.882428
C	2.124454	-0.557263	0.481903
C	3.391142	-0.331673	-1.559116
C	-3.115558	3.626532	-0.983448
C	3.290638	-0.873857	1.163556
C	4.554212	-0.637044	-0.875257
C	4.490227	-0.916702	0.479409
C	-2.904190	5.779977	-1.865179
C	6.060015	-2.474598	1.229106
H	-0.566955	1.809089	-0.843709
H	-2.268813	-2.826896	-0.476217
H	-6.874322	0.263850	0.890386
H	-6.404163	-1.413909	0.709729
H	-4.870830	3.336344	1.186596
H	-6.133205	2.530849	0.262544
H	-5.867423	2.118749	1.947162
H	-0.332399	-3.651860	-1.545932
H	0.717845	-2.547822	-2.430546
H	1.054826	-2.924339	-0.748292
H	-5.418952	-1.421430	3.000606
H	-5.838310	0.275983	3.211016
H	-7.109988	-0.929621	3.047849
H	1.190927	-0.518384	1.027482
H	3.425589	-0.120048	-2.619855
H	3.253730	-1.070689	2.226889
H	5.500435	-0.650594	-1.399599
H	-3.974949	5.978803	-1.880190
H	-2.572301	5.454935	-2.850382
H	-2.372771	6.684289	-1.585464

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	1.333194
F2	C31	1.333171
F3	C31	1.323290
O4	C14	1.380589
O4	C26	1.340219
O5	C18	1.376672
O5	C23	1.365700
O6	C30	1.432741
O6	C26	1.309095
O7	C29	1.396465
O7	C31	1.341345
O8	C26	1.200595
N9	C11	1.351542
N9	C13	1.307819
C10	C15	1.409455
C10	C14	1.409597
C10	C11	1.409865
C11	C17	1.410536
C12	C14	1.365890
C12	C13	1.429416
C12	C20	1.497545
C13	C19	1.501369
C15	H32	1.082399
C15	C18	1.365292
C16	C21	1.497305
C16	C17	1.371288
C16	C18	1.418253
C17	H33	1.083120
C19	H34	1.090929
C19	C22	1.527952
C19	H35	1.090180
C20	H36	1.088125
C20	H37	1.091851
C20	H38	1.088944
C21	H40	1.090409
C21	H41	1.091730
C21	H39	1.088578
C22	H43	1.090460
C22	H42	1.090110
C22	H44	1.089935
C23	C25	1.390189
C23	C24	1.388987
C24	H45	1.081961
C24	C27	1.387396
C25	C28	1.383346
C25	H46	1.082192
C27	C29	1.381632
C27	H47	1.082027
C28	C29	1.384710
C28	H48	1.081876
C30	H51	1.085554
C30	H50	1.089233
C30	H49	1.089166

Solvation input


CPCM Dielectric	-0.03346022Eh
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	-1581.01163265	Eh
Nuclear Repulsion	3014.81805834	Eh
Electronic Energy	-4595.82969100	Eh
One Electron Energy	-8159.18580219	Eh
Two Electron Energy	3563.35611119	Eh
Potential Energy	-3155.77020317	Eh
Kinetic Energy	1574.75857051	Eh
Virial Ratio	2.00397081
Dispersion correction	-0.024957338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-59.81201	58.84649	-0.96552
y	17.84477	-16.17619	1.66858
z	-2.63682	2.75995	0.12313
μ [Debye]			4.91005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01163265	Eh
Final Single Point Energy	-1581.03658999
CPCM Dielectric	-0.03346022	Eh
Nuclear Repulsion	3014.81805834	Eh
Dispersion correction	-0.024957338	Eh

Report data

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