Bioallethrin_CONF256_octanol

Title:	Bioallethrin_CONF256_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453970
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF256_octanol
O	-0.021319	0.234920	0.595043
O	0.150482	-0.711803	2.615829
O	-3.548929	2.392864	-1.418626
C	2.489303	-1.480029	-0.007240
C	2.807795	-0.016756	0.088006
C	2.050639	-0.692280	1.215887
C	3.579012	-2.498796	0.226938
C	1.485263	-1.932113	-1.039962
C	4.169968	0.487792	0.354306
C	0.642912	-0.404710	1.554903
C	4.794726	1.477412	-0.292495
C	-1.397159	0.581345	0.782602
C	4.215091	2.254203	-1.436214
C	6.174677	1.901549	0.111597
C	-1.696796	1.891101	0.068006
C	-2.304280	-0.436326	0.132674
C	-3.151518	0.137705	-0.736618
C	-2.899514	1.582659	-0.792129
C	-2.246230	-1.868090	0.513417
C	-4.254336	-0.514887	-1.510534
C	-5.475885	-0.704885	-0.661244
C	-6.050972	-1.876384	-0.419876
H	2.198362	0.607831	-0.554747
H	2.629683	-0.908486	2.107551
H	3.146667	-3.463854	0.498483
H	4.166764	-2.644847	-0.681917
H	4.265883	-2.214087	1.022864
H	2.009177	-2.225011	-1.952198
H	0.929608	-2.805525	-0.691478
H	0.769162	-1.161432	-1.315892
H	4.703100	0.008377	1.170519
H	-1.619137	0.647918	1.850077
H	3.281443	1.846579	-1.820034
H	4.922356	2.292124	-2.268658
H	4.029005	3.292268	-1.145623
H	6.549831	1.331596	0.961824
H	6.196944	2.960992	0.382161
H	6.881824	1.780363	-0.713504
H	-0.866245	2.196946	-0.572880
H	-1.902139	2.716067	0.750668
H	-2.972857	-2.468118	-0.030443
H	-1.256882	-2.290508	0.324205
H	-2.439710	-1.986143	1.582073
H	-3.924123	-1.475639	-1.910540
H	-4.504255	0.114144	-2.369771
H	-5.893422	0.196124	-0.220780
H	-6.933390	-1.953866	0.202748
H	-5.669800	-2.799923	-0.841160

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	1.331037
O1	C12	1.431127
O2	C10	1.209280
O3	C18	1.212712
C4	C5	1.500559
C4	C8	1.509633
C4	C6	1.519544
C4	C7	1.510030
C5	C6	1.517146
C5	H23	1.083812
C5	C9	1.476821
C6	H24	1.084943
C6	C10	1.476253
C7	H25	1.091786
C7	H27	1.089197
C7	H26	1.092154
C8	H30	1.087606
C8	H28	1.091993
C8	H29	1.092265
C9	H31	1.086403
C9	C11	1.337169
C11	C14	1.499149
C11	C13	1.499158
C12	H32	1.092341
C12	C15	1.521805
C12	C16	1.510275
C13	H34	1.092989
C13	H35	1.093915
C13	H33	1.088657
C14	H37	1.093673
C14	H36	1.090171
C14	H38	1.093405
C15	H40	1.090304
C15	H39	1.092745
C15	C18	1.510463
C16	C19	1.482661
C16	C17	1.342756
C17	C18	1.467815
C17	C20	1.497007
C19	H42	1.092267
C19	H43	1.092427
C19	H41	1.088028
C20	H44	1.091829
C20	C21	1.499858
C20	H45	1.093813
C21	C22	1.327175
C21	H46	1.086353
C22	H48	1.084295
C22	H47	1.082740

Solvation input


CPCM Dielectric	-0.02974306Eh
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	-965.42728123	Eh
Nuclear Repulsion	1805.83924828	Eh
Electronic Energy	-2771.26652951	Eh
One Electron Energy	-4897.33402078	Eh
Two Electron Energy	2126.06749127	Eh
Potential Energy	-1926.40939140	Eh
Kinetic Energy	960.98211017	Eh
Virial Ratio	2.00462565
Dispersion correction	-0.023346213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.54309	-16.10771	1.43538
y	-7.60106	6.51262	-1.08843
z	-5.83988	5.48909	-0.35079
μ [Debye]			4.66478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42728123	Eh
Final Single Point Energy	-965.45062744
CPCM Dielectric	-0.02974306	Eh
Nuclear Repulsion	1805.83924828	Eh
Dispersion correction	-0.023346213	Eh

Report data

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