Allethrin_CONF124_octanol

Title:	Allethrin_CONF124_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453301
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF124_octanol
O	0.318736	1.805401	0.275642
O	0.289303	-0.174620	-0.764568
O	4.497213	0.719951	-1.638970
C	-2.656867	0.771311	-1.436370
C	-2.670978	-0.272533	-0.360724
C	-1.763450	0.933072	-0.217333
C	-2.064408	0.411564	-2.776440
C	-3.804372	1.746322	-1.542605
C	-3.792674	-0.433058	0.587722
C	-0.300617	0.763122	-0.283713
C	-4.456877	-1.564096	0.847162
C	1.745059	1.830190	0.351211
C	-5.560458	-1.589476	1.861289
C	-4.188097	-2.882228	0.186875
C	2.492581	1.915543	-0.975913
C	2.341006	0.644390	1.064389
C	3.423511	0.175072	0.424823
C	3.603424	0.898772	-0.837364
C	1.764782	0.157924	2.340491
C	4.298783	-0.964832	0.839735
C	3.666590	-2.274210	0.468383
C	3.290677	-3.202243	1.339516
H	-2.148834	-1.184888	-0.629531
H	-2.091272	1.695633	0.481249
H	-1.609041	1.283099	-3.251982
H	-1.311206	-0.371396	-2.718555
H	-2.853937	0.053251	-3.440318
H	-4.188068	2.060227	-0.572314
H	-3.494071	2.645525	-2.078589
H	-4.632792	1.301689	-2.098495
H	-4.091383	0.460985	1.127980
H	1.935908	2.723152	0.951091
H	-5.351265	-2.317771	2.649715
H	-5.710818	-0.618564	2.333871
H	-6.507507	-1.892458	1.406357
H	-3.856752	-3.621885	0.920292
H	-5.104092	-3.280736	-0.256305
H	-3.438661	-2.836309	-0.600790
H	2.905210	2.908622	-1.160412
H	1.870101	1.665759	-1.836743
H	1.402081	0.983526	2.954638
H	2.485725	-0.414379	2.922146
H	0.910682	-0.497665	2.149648
H	5.270271	-0.870498	0.346464
H	4.484279	-0.933327	1.915569
H	3.502991	-2.439772	-0.592790
H	2.823034	-4.123677	1.015782
H	3.432403	-3.077378	2.407218

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.335223
O1	C12	1.428539
O2	C10	1.207720
O3	C18	1.213840
C4	C5	1.498941
C4	C8	1.509536
C4	C6	1.520004
C4	C7	1.508712
C5	C6	1.515801
C5	H23	1.085027
C5	C9	1.477674
C6	C10	1.474167
C6	H24	1.084889
C7	H27	1.092007
C7	H25	1.092279
C7	H26	1.087975
C8	H28	1.089598
C8	H29	1.091848
C8	H30	1.092242
C9	C11	1.337057
C9	H31	1.086471
C11	C13	1.498996
C11	C14	1.498564
C12	H32	1.092548
C12	C16	1.506618
C12	C15	1.525560
C13	H33	1.093522
C13	H34	1.090235
C13	H35	1.093464
C14	H38	1.088200
C14	H37	1.092824
C14	H36	1.093061
C15	H39	1.091104
C15	H40	1.091284
C15	C18	1.512280
C16	C19	1.482268
C16	C17	1.342059
C17	C18	1.466024
C17	C20	1.495872
C19	H41	1.091030
C19	H42	1.088858
C19	H43	1.093483
C20	C21	1.500680
C20	H44	1.093620
C20	H45	1.092163
C21	H46	1.086399
C21	C22	1.327188
C22	H47	1.082836
C22	H48	1.084281

Solvation input


CPCM Dielectric	-0.03076134Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42685181	Eh
Nuclear Repulsion	1823.03138339	Eh
Electronic Energy	-2788.45823520	Eh
One Electron Energy	-4932.83797502	Eh
Two Electron Energy	2144.37973982	Eh
Potential Energy	-1926.41887563	Eh
Kinetic Energy	960.99202383	Eh
Virial Ratio	2.00461484
Dispersion correction	-0.023132107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.76116	21.65764	-2.10353
y	-9.32161	10.15084	0.82923
z	4.61638	-2.85098	1.76540
μ [Debye]			7.29151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42685181	Eh
Final Single Point Energy	-965.44998391
CPCM Dielectric	-0.03076134	Eh
Nuclear Repulsion	1823.03138339	Eh
Dispersion correction	-0.023132107	Eh

Report data

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