Flometoquin_CONF181_water

Title:	Flometoquin_CONF181_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/348785
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_CONF181_water
F	7.194248	0.328166	1.314197
F	5.833492	-1.104246	2.170899
F	6.649949	-1.443912	0.218748
O	-1.783643	2.244274	-0.024827
O	0.487516	-2.252172	-0.890271
O	-0.774972	3.803465	-1.080665
O	5.207420	0.228717	0.499340
O	-2.410140	2.681635	-2.146635
N	-4.622735	-0.727334	0.445252
C	-2.350070	-0.072229	-0.068096
C	-3.346460	-1.048601	0.133856
C	-4.035370	1.605510	0.431307
C	-4.962318	0.525069	0.583037
C	-2.755670	1.269021	0.098643
C	-1.041566	-0.462842	-0.414971
C	-1.722675	-2.802800	-0.311763
C	-2.997123	-2.408548	0.001952
C	-0.748047	-1.795222	-0.522036
C	-6.392419	0.843328	0.916957
C	-4.479396	3.022515	0.615722
C	-1.354757	-4.247993	-0.436613
C	-7.332067	-0.346826	0.949929
C	1.629874	-1.605467	-0.507915
C	1.796045	-1.074630	0.765528
C	2.659485	-1.552733	-1.436303
C	-1.718237	2.900441	-1.190342
C	3.000443	-0.480773	1.104800
C	3.868597	-0.968453	-1.093054
C	4.021740	-0.432811	0.172531
C	-0.540984	4.630741	-2.226959
C	6.195311	-0.495227	1.040197
H	-0.279619	0.285413	-0.591408
H	-3.765738	-3.153763	0.166240
H	-6.416963	1.356641	1.884103
H	-6.760222	1.582725	0.198926
H	-5.088501	3.354356	-0.227693
H	-5.090980	3.128081	1.511215
H	-3.646262	3.714856	0.713813
H	-2.211419	-4.880095	-0.210382
H	-1.016777	-4.493885	-1.444508
H	-0.549071	-4.519606	0.247046
H	-7.043303	-1.075267	1.706327
H	-8.341363	-0.008974	1.185107
H	-7.372724	-0.860764	-0.009906
H	1.000420	-1.118556	1.497404
H	2.520406	-1.970264	-2.424897
H	3.130784	-0.052233	2.089534
H	4.668871	-0.914209	-1.819087
H	-0.234705	4.035913	-3.086133
H	0.265408	5.300384	-1.945516
H	-1.426094	5.214610	-2.475608

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	1.323226
F2	C31	1.334280
F3	C31	1.334720
O4	C26	1.339126
O4	C14	1.382461
O5	C23	1.367262
O5	C18	1.367851
O6	C30	1.432873
O6	C26	1.310431
O7	C29	1.396517
O7	C31	1.338861
O8	C26	1.200459
N9	C13	1.304919
N9	C11	1.352427
C10	C11	1.409567
C10	C14	1.411122
C10	C15	1.408930
C11	C17	1.410280
C12	C20	1.496353
C12	C14	1.364376
C12	C13	1.431645
C13	C19	1.502658
C15	H32	1.082395
C15	C18	1.368522
C16	C21	1.496507
C16	C17	1.370427
C16	C18	1.417508
C17	H33	1.083100
C19	H35	1.094329
C19	H34	1.095200
C19	C22	1.516737
C20	H38	1.087690
C20	H37	1.089535
C20	H36	1.092006
C21	H41	1.091006
C21	H40	1.091121
C21	H39	1.088395
C22	H42	1.089105
C22	H43	1.090014
C22	H44	1.089527
C23	C24	1.389625
C23	C25	1.387366
C24	H45	1.081939
C24	C27	1.385044
C25	H46	1.082124
C25	C28	1.386057
C27	C29	1.383645
C27	H47	1.081821
C28	H48	1.081899
C28	C29	1.382776
C30	H50	1.085311
C30	H49	1.088948
C30	H51	1.089105

Solvation input


CPCM Dielectric	-0.03376493Eh
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	-1581.01183105	Eh
Nuclear Repulsion	3040.47719351	Eh
Electronic Energy	-4621.48902456	Eh
One Electron Energy	-8210.66028872	Eh
Two Electron Energy	3589.17126417	Eh
Potential Energy	-3155.76724900	Eh
Kinetic Energy	1574.75541796	Eh
Virial Ratio	2.00397294
Dispersion correction	-0.024089840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.00061	62.65795	-0.34265
y	6.77838	-5.47399	1.30439
z	-6.27628	6.26573	-0.01055
μ [Debye]			3.42809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1581.01183105	Eh
Final Single Point Energy	-1581.03592089
CPCM Dielectric	-0.03376493	Eh
Nuclear Repulsion	3040.47719351	Eh
Dispersion correction	-0.024089840	Eh

Report data

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