Bioallethrin_CONF277_octanol

Title:	Bioallethrin_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453975
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_CONF277_octanol
O	-0.182104	0.398357	1.598697
O	-0.055706	-0.283566	-0.526386
O	-3.618194	2.223993	-1.074376
C	2.495285	-1.772828	0.598606
C	2.877631	-0.592692	-0.226427
C	1.865759	-0.418027	0.894896
C	3.449758	-2.277912	1.653751
C	1.677227	-2.872898	-0.031634
C	4.208166	0.058760	-0.141346
C	0.467762	-0.111167	0.549028
C	4.485586	1.281794	-0.601878
C	-1.549769	0.786271	1.457590
C	3.464892	2.177412	-1.233981
C	5.867674	1.853373	-0.515886
C	-1.813363	1.966272	0.527482
C	-2.463637	-0.312520	0.974038
C	-3.324095	0.135203	0.046446
C	-3.012376	1.530229	-0.284584
C	-2.381326	-1.669620	1.565619
C	-4.407689	-0.608165	-0.666431
C	-3.908537	-1.109214	-1.991244
C	-4.329305	-0.676702	-3.172769
H	2.420209	-0.572856	-1.211990
H	2.220821	0.060106	1.800789
H	3.988252	-1.474851	2.156710
H	2.909614	-2.838254	2.419244
H	4.189089	-2.951331	1.214751
H	1.031554	-2.521714	-0.833520
H	2.341731	-3.627574	-0.457323
H	1.052415	-3.371439	0.712763
H	5.012768	-0.515723	0.308362
H	-1.833619	1.040236	2.481579
H	3.727523	2.391641	-2.273601
H	3.431524	3.142992	-0.722763
H	2.457715	1.763237	-1.223801
H	6.573407	1.160533	-0.057494
H	5.874874	2.778118	0.067400
H	6.248080	2.112805	-1.507564
H	-0.976814	2.183101	-0.139162
H	-2.034232	2.886528	1.069763
H	-2.264569	-1.620170	2.649554
H	-3.261315	-2.269346	1.340126
H	-1.512958	-2.209067	1.178540
H	-5.270762	0.045022	-0.814281
H	-4.745652	-1.451331	-0.058966
H	-3.130597	-1.866456	-1.944401
H	-3.920796	-1.071851	-4.094474
H	-5.096892	0.082949	-3.266327

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	1.335569
O1	C12	1.428599
O2	C10	1.208410
O3	C18	1.213299
C4	C6	1.523016
C4	C7	1.509788
C4	C5	1.489828
C4	C8	1.508832
C5	C6	1.520447
C5	H23	1.086721
C5	C9	1.483898
C6	H24	1.084123
C6	C10	1.472475
C7	H25	1.089886
C7	H27	1.092165
C7	H26	1.091658
C8	H28	1.087771
C8	H29	1.091931
C8	H30	1.092273
C9	C11	1.335988
C9	H31	1.086118
C11	C14	1.498087
C11	C13	1.497832
C12	C15	1.525446
C12	H32	1.092530
C12	C16	1.508747
C13	H33	1.093471
C13	H34	1.093070
C13	H35	1.089059
C14	H37	1.093356
C14	H36	1.090050
C14	H38	1.093361
C15	H40	1.090744
C15	H39	1.091441
C15	C18	1.512355
C16	C19	1.482722
C16	C17	1.342114
C17	C18	1.467258
C17	C20	1.494980
C19	H41	1.091326
C19	H43	1.093113
C19	H42	1.088531
C20	H45	1.092777
C20	C21	1.501776
C20	H44	1.092432
C21	H46	1.086646
C21	C22	1.326693
C22	H47	1.082849
C22	H48	1.083980

Solvation input


CPCM Dielectric	-0.03142140Eh
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	-965.42581189	Eh
Nuclear Repulsion	1837.95380809	Eh
Electronic Energy	-2803.37961997	Eh
One Electron Energy	-4962.76187092	Eh
Two Electron Energy	2159.38225095	Eh
Potential Energy	-1926.42079267	Eh
Kinetic Energy	960.99498078	Eh
Virial Ratio	2.00461067
Dispersion correction	-0.023902338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.01378	-16.55466	1.45912
y	-7.90018	6.71629	-1.18389
z	-0.44954	2.66788	2.21834
μ [Debye]			7.38944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42581189	Eh
Final Single Point Energy	-965.44971422
CPCM Dielectric	-0.0314214	Eh
Nuclear Repulsion	1837.95380809	Eh
Dispersion correction	-0.023902338	Eh

Report data

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