Bioallethrin_CONF382_octanol

Title:	Bioallethrin_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453992
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_CONF382_octanol
O	0.114964	0.172841	0.258146
O	0.451635	-0.135210	2.448535
O	-3.662501	1.853646	-1.838007
C	2.576507	-1.713158	-0.002933
C	2.899444	-0.302405	-0.362447
C	2.229264	-0.591364	0.966972
C	3.685232	-2.629287	0.457738
C	1.496018	-2.438581	-0.767086
C	4.294890	0.210504	-0.388109
C	0.857378	-0.173362	1.309347
C	4.659055	1.456692	-0.075248
C	-1.227085	0.624225	0.456825
C	3.692483	2.512986	0.363031
C	6.090600	1.891878	-0.145621
C	-1.585997	1.662811	-0.595172
C	-2.226769	-0.491074	0.261118
C	-3.194986	-0.136758	-0.599270
C	-2.930295	1.212886	-1.114304
C	-2.121727	-1.754766	1.029015
C	-4.434100	-0.886467	-0.972144
C	-5.566910	-0.515163	-0.059451
C	-6.655615	0.145141	-0.432088
H	2.239220	0.132425	-1.108742
H	2.874982	-0.549539	1.837171
H	3.281808	-3.438655	1.069426
H	4.190820	-3.084481	-0.396934
H	4.437958	-2.112689	1.053729
H	0.749025	-1.773178	-1.196523
H	1.944950	-2.993851	-1.594374
H	0.982136	-3.163147	-0.130429
H	5.064463	-0.485674	-0.710489
H	-1.331200	1.033098	1.464556
H	3.976774	2.919754	1.337022
H	2.665995	2.157386	0.435143
H	3.703106	3.354883	-0.334638
H	6.750623	1.087269	-0.470289
H	6.441119	2.242897	0.828678
H	6.214831	2.729610	-0.837106
H	-0.868931	1.652733	-1.420415
H	-1.625642	2.681053	-0.207534
H	-2.162676	-1.554398	2.101865
H	-2.920675	-2.452001	0.783883
H	-1.171459	-2.258500	0.839654
H	-4.252018	-1.962585	-0.911927
H	-4.701656	-0.666808	-2.008060
H	-5.449016	-0.807909	0.980352
H	-7.435347	0.390566	0.277531
H	-6.810754	0.464338	-1.455967

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	1.332688
O1	C12	1.429796
O2	C10	1.209889
O3	C18	1.212619
C4	C5	1.491229
C4	C6	1.523061
C4	C7	1.510226
C4	C8	1.509180
C5	C9	1.486944
C5	H23	1.087166
C5	C6	1.516573
C6	C10	1.474455
C6	H24	1.084411
C7	H25	1.091783
C7	H27	1.090264
C7	H26	1.092376
C8	H29	1.092827
C8	H30	1.092887
C8	H28	1.088658
C9	C11	1.335471
C9	H31	1.086662
C11	C14	1.497885
C11	C13	1.497367
C12	H32	1.092492
C12	C15	1.521242
C12	C16	1.510484
C13	H33	1.093133
C13	H34	1.088728
C13	H35	1.093456
C14	H37	1.093314
C14	H38	1.093334
C14	H36	1.090154
C15	C18	1.509658
C15	H39	1.093303
C15	H40	1.090253
C16	C19	1.482436
C16	C17	1.342852
C17	C20	1.495494
C17	C18	1.468625
C19	H41	1.092168
C19	H43	1.092069
C19	H42	1.088368
C20	H44	1.093074
C20	H45	1.092226
C20	C21	1.501377
C21	H46	1.086641
C21	C22	1.326702
C22	H47	1.082485
C22	H48	1.083643

Solvation input


CPCM Dielectric	-0.03014582Eh
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	-965.42575240	Eh
Nuclear Repulsion	1815.22640825	Eh
Electronic Energy	-2780.65216065	Eh
One Electron Energy	-4916.26915913	Eh
Two Electron Energy	2135.61699848	Eh
Potential Energy	-1926.41014323	Eh
Kinetic Energy	960.98439083	Eh
Virial Ratio	2.00462168
Dispersion correction	-0.024086184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.87701	-14.35958	1.51743
y	-6.09044	4.88842	-1.20201
z	-0.26682	0.37122	0.10440
μ [Debye]			4.92764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4257524	Eh
Final Single Point Energy	-965.44983858
CPCM Dielectric	-0.03014582	Eh
Nuclear Repulsion	1815.22640825	Eh
Dispersion correction	-0.024086184	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License