Bioallethrin_S_CONF229_octanol

Title:	Bioallethrin_S_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454188
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_S_CONF229_octanol
O	-0.510594	-0.081602	-0.320705
O	0.673167	-1.974269	-0.340094
O	-4.590643	-1.401829	1.313378
C	2.624929	-0.225874	1.407923
C	3.162743	-0.337803	0.013076
C	1.729968	0.101975	0.222615
C	2.417742	-1.490719	2.203171
C	3.037090	0.947401	2.263638
C	4.131072	0.633397	-0.541273
C	0.617302	-0.778831	-0.173148
C	5.358229	0.353467	-0.990835
C	-1.691798	-0.797281	-0.693537
C	6.237145	1.432924	-1.547694
C	5.969740	-1.014479	-0.990376
C	-2.328369	-1.570483	0.455223
C	-2.720384	0.224711	-1.097705
C	-3.875472	0.064148	-0.434282
C	-3.731313	-1.015777	0.550003
C	-2.399901	1.244557	-2.124419
C	-5.132562	0.849614	-0.580749
C	-5.166195	2.130132	0.202362
C	-4.179224	2.643784	0.926027
H	3.265198	-1.359357	-0.339307
H	1.530966	1.159723	0.086500
H	1.578679	-1.389844	2.895249
H	2.239240	-2.366238	1.583000
H	3.309469	-1.693850	2.799936
H	2.320751	1.100506	3.073276
H	4.013726	0.763847	2.717124
H	3.102974	1.879481	1.703192
H	3.800808	1.667622	-0.582562
H	-1.467701	-1.447047	-1.544918
H	5.746043	2.406395	-1.548642
H	7.162884	1.523096	-0.972780
H	6.534237	1.206200	-2.575513
H	6.935821	-0.999864	-0.478956
H	5.354467	-1.769938	-0.504685
H	6.169010	-1.351173	-2.011577
H	-1.806722	-1.405526	1.401050
H	-2.353405	-2.647278	0.284007
H	-3.289213	1.757766	-2.486916
H	-1.885399	0.795403	-2.976209
H	-1.726882	2.001480	-1.714383
H	-5.309890	1.086327	-1.634643
H	-5.986574	0.235397	-0.279647
H	-6.106581	2.669961	0.141149
H	-4.308786	3.583038	1.448798
H	-3.215994	2.159215	1.034220

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	1.334185
O1	C12	1.430539
O2	C10	1.208331
O3	C18	1.212529
C4	C6	1.520985
C4	C5	1.499123
C4	C7	1.508370
C4	C8	1.509536
C5	C6	1.513326
C5	H23	1.085469
C5	C9	1.479254
C6	H24	1.084878
C6	C10	1.473253
C7	H27	1.092047
C7	H25	1.092325
C7	H26	1.087662
C8	H30	1.089593
C8	H28	1.091832
C8	H29	1.092318
C9	H31	1.086462
C9	C11	1.336556
C11	C13	1.499271
C11	C14	1.498407
C12	H32	1.094196
C12	C16	1.505260
C12	C15	1.524045
C13	H34	1.093458
C13	H35	1.093654
C13	H33	1.090334
C14	H36	1.093196
C14	H38	1.093583
C14	H37	1.088657
C15	H40	1.090610
C15	H39	1.092664
C15	C18	1.511600
C16	C17	1.341693
C16	C19	1.482207
C17	C18	1.468277
C17	C20	1.489525
C19	H43	1.092711
C19	H42	1.091787
C19	H41	1.088882
C20	H45	1.094194
C20	C21	1.501373
C20	H44	1.094610
C21	H46	1.086042
C21	C22	1.327268
C22	H47	1.082716
C22	H48	1.083663

Solvation input


CPCM Dielectric	-0.03026101Eh
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	-965.43078122	Eh
Nuclear Repulsion	1782.57821854	Eh
Electronic Energy	-2748.00899976	Eh
One Electron Energy	-4851.39463090	Eh
Two Electron Energy	2103.38563114	Eh
Potential Energy	-1926.42078235	Eh
Kinetic Energy	960.99000113	Eh
Virial Ratio	2.00462105
Dispersion correction	-0.022379198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.65623	-22.20528	1.45094
y	9.31897	-7.71712	1.60184
z	-0.34541	-0.95376	-1.29916
μ [Debye]			6.40965

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43078122	Eh
Final Single Point Energy	-965.45316042
CPCM Dielectric	-0.03026101	Eh
Nuclear Repulsion	1782.57821854	Eh
Dispersion correction	-0.022379198	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License