flupoxam_CONF161_water

Title:	flupoxam_CONF161_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371724
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF161_water
Cl	0.928099	-4.911628	0.932068
F	4.063926	0.454000	-1.885082
F	2.305090	1.527700	-1.190873
F	5.382618	0.941606	0.336694
F	3.647890	1.713318	1.346627
F	4.454236	2.760157	-0.353159
O	2.177947	-1.265271	-1.208830
O	-6.521739	-0.331488	-1.341772
N	-2.667933	-0.354801	-0.052511
N	-3.895271	-0.653921	-0.472833
N	-3.625546	1.561258	-0.377716
N	-6.240086	1.916097	-1.300740
C	-1.760449	-1.409100	0.223495
C	0.368396	-2.477836	-0.122672
C	-0.497208	-1.411930	-0.344155
C	1.716856	-2.528318	-0.797552
C	-2.509851	0.986849	0.010916
C	-2.191130	-2.455772	1.023110
C	-0.084950	-3.530433	0.666888
C	2.785666	-0.541212	-0.169888
C	-1.324022	1.707625	0.470471
C	-1.345898	-3.526874	1.240982
C	3.321839	0.731447	-0.787428
C	-4.433156	0.523379	-0.657505
C	-0.959549	2.874508	-0.199162
C	-0.605860	1.304311	1.595677
C	4.217887	1.555932	0.155096
C	0.111551	3.629301	0.250407
C	0.463688	2.065767	2.041578
C	0.822942	3.228837	1.372783
C	-5.831754	0.659387	-1.132956
H	-0.187805	-0.592070	-0.979387
H	2.453634	-3.009490	-0.146109
H	1.640326	-3.142845	-1.698016
H	-3.175769	-2.445836	1.469181
H	2.080625	-0.284581	0.629062
H	3.607089	-1.112028	0.280069
H	-1.670519	-4.354572	1.856033
H	-1.511966	3.190675	-1.073860
H	-0.892531	0.415768	2.143499
H	0.388910	4.532388	-0.276617
H	1.006638	1.755181	2.924092
H	1.652262	3.825136	1.728776
H	-5.634463	2.696737	-1.107019
H	-7.180599	2.105376	-1.609982

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.733288
F2	C23	1.353704
F3	C23	1.352984
F4	C27	1.329275
F5	C27	1.330193
F6	C27	1.328285
O7	C20	1.404630
O7	C16	1.406073
O8	C31	1.225364
N9	C13	1.418186
N9	N10	1.331353
N9	C17	1.352419
N10	C24	1.307463
N11	C24	1.344511
N11	C17	1.313680
N12	C31	1.331993
N12	H45	1.007979
N12	H44	1.006830
C13	C18	1.385782
C13	C15	1.384923
C14	C19	1.391721
C14	C16	1.508760
C14	C15	1.390856
C15	H32	1.082322
C16	H34	1.092857
C16	H33	1.094873
C17	C21	1.461814
C18	H35	1.081014
C18	C22	1.381718
C19	C22	1.385491
C20	H36	1.096022
C20	H37	1.096826
C20	C23	1.512778
C21	C25	1.393867
C21	C26	1.394456
C22	H38	1.081088
C23	C27	1.539815
C24	C31	1.483451
C25	H39	1.081768
C25	C28	1.385309
C26	H40	1.082496
C26	C29	1.386570
C28	H41	1.081780
C28	C30	1.387868
C29	H42	1.081707
C29	C30	1.388914
C30	H43	1.081700

Solvation input


CPCM Dielectric	-0.05417051Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.56945311	Eh
Nuclear Repulsion	3382.49000273	Eh
Electronic Energy	-5444.05945584	Eh
One Electron Energy	-9561.84135263	Eh
Two Electron Energy	4117.78189679	Eh
Potential Energy	-4116.45237194	Eh
Kinetic Energy	2054.88291883	Eh
Virial Ratio	2.00325397
Dispersion correction	-0.026024968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.91855	29.03903	2.12048
y	3.15520	-2.13736	1.01784
z	4.34897	-2.51246	1.83650
μ [Debye]			7.58511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.56945311	Eh
Final Single Point Energy	-2061.59547808
CPCM Dielectric	-0.05417051	Eh
Nuclear Repulsion	3382.49000273	Eh
Dispersion correction	-0.026024968	Eh

Report data

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