flupoxam_CONF172_octanol

Title:	flupoxam_CONF172_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371879
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_CONF172_octanol
Cl	1.560105	-3.528403	1.480518
F	6.200834	-0.741102	-1.086589
F	4.419356	-0.720751	-2.343775
F	3.505321	1.489052	-1.099945
F	5.531403	1.715519	-1.786598
F	5.136797	1.435075	0.310684
O	2.849465	-0.955495	0.155544
O	-4.116795	1.176833	-3.971226
N	-2.682641	0.159935	-0.291915
N	-2.929729	0.290842	-1.593584
N	-4.335151	1.554262	-0.405013
N	-5.551895	2.435148	-2.747749
C	-1.671497	-0.729513	0.144183
C	0.583126	-1.549124	-0.088354
C	-0.431816	-0.686121	-0.474011
C	1.916572	-1.484597	-0.769125
C	-3.528927	0.935693	0.425156
C	-1.923851	-1.637502	1.158829
C	0.325785	-2.436823	0.954156
C	4.183639	-1.301633	-0.047284
C	-3.545860	1.087676	1.881010
C	-0.912686	-2.488800	1.572043
C	4.879453	-0.445689	-1.096923
C	-3.928543	1.134572	-1.617585
C	-4.777771	1.117774	2.531916
C	-2.372212	1.245733	2.616759
C	4.754909	1.077850	-0.913258
C	-4.833590	1.284799	3.906581
C	-2.435015	1.417227	3.990738
C	-3.663274	1.431528	4.638524
C	-4.537278	1.580970	-2.898982
H	-0.245696	0.026881	-1.267150
H	2.221451	-2.482989	-1.103964
H	1.831632	-0.856647	-1.660335
H	-2.897502	-1.699751	1.625512
H	4.703722	-1.175418	0.904703
H	4.305737	-2.351068	-0.348238
H	-1.102628	-3.198508	2.365434
H	-5.691814	1.000820	1.964111
H	-1.409197	1.256177	2.122415
H	-5.793508	1.299571	4.406023
H	-1.520984	1.546265	4.555388
H	-3.708380	1.562080	5.712042
H	-5.850936	2.742054	-1.836173
H	-6.029293	2.804570	-3.554712

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	1.729783
F2	C23	1.354040
F3	C23	1.357199
F4	C27	1.328687
F5	C27	1.331273
F6	C27	1.330970
O7	C20	1.393187
O7	C16	1.416069
O8	C31	1.220590
N9	C17	1.353585
N9	N10	1.331364
N9	C13	1.415525
N10	C24	1.307702
N11	C17	1.312176
N11	C24	1.346031
N12	C31	1.334893
N12	H45	1.007755
N12	H44	1.007267
C13	C18	1.384786
C13	C15	1.385949
C14	C16	1.498563
C14	C19	1.393220
C14	C15	1.386944
C15	H32	1.082627
C16	H34	1.093522
C16	H33	1.096291
C17	C21	1.463864
C18	H35	1.081510
C18	C22	1.384886
C19	C22	1.385026
C20	H37	1.098542
C20	H36	1.092106
C20	C23	1.522675
C21	C26	1.394187
C21	C25	1.393624
C22	H38	1.081311
C23	C27	1.539615
C24	C31	1.487215
C25	H39	1.082384
C25	C28	1.385899
C26	C29	1.386064
C26	H40	1.082535
C28	C30	1.388132
C28	H41	1.082175
C29	H42	1.082097
C29	C30	1.388687
C30	H43	1.082367

Solvation input


CPCM Dielectric	-0.04370123Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.57630075	Eh
Nuclear Repulsion	3227.15302492	Eh
Electronic Energy	-5288.72932568	Eh
One Electron Energy	-9252.14697035	Eh
Two Electron Energy	3963.41764467	Eh
Potential Energy	-4116.45394248	Eh
Kinetic Energy	2054.87764173	Eh
Virial Ratio	2.00325988
Dispersion correction	-0.022694363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.11574	44.14850	-0.96724
y	2.32445	-2.67569	-0.35124
z	16.33390	-13.13573	3.19818
μ [Debye]			8.53956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.57630075	Eh
Final Single Point Energy	-2061.59899512
CPCM Dielectric	-0.04370123	Eh
Nuclear Repulsion	3227.15302492	Eh
Dispersion correction	-0.022694363	Eh

Report data

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