Bioallethrin_S_CONF62_octanol

Title:	Bioallethrin_S_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454220
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_CONF62_octanol
O	-0.501536	-0.097512	-1.092636
O	0.477602	1.917483	-1.054761
O	-5.009113	-1.124431	-1.139511
C	3.011969	0.322656	-1.963374
C	3.060108	0.519027	-0.483156
C	1.807672	-0.071005	-1.126099
C	2.975222	1.545002	-2.848806
C	3.754253	-0.830039	-2.598250
C	3.884752	-0.304678	0.420453
C	0.561433	0.712519	-1.091302
C	4.223177	0.001090	1.677678
C	-1.814974	0.461789	-1.003392
C	5.104683	-0.911159	2.476204
C	3.784545	1.233929	2.407780
C	-2.799004	-0.375544	-1.806651
C	-2.323166	0.401808	0.416392
C	-3.536578	-0.168865	0.483892
C	-3.941575	-0.626329	-0.850917
C	-1.529617	0.965782	1.534486
C	-4.384334	-0.380405	1.698567
C	-3.970341	-1.619300	2.436320
C	-3.531524	-1.637356	3.688622
H	2.930783	1.552227	-0.179278
H	1.668775	-1.139384	-1.005300
H	2.567249	2.423640	-2.354540
H	3.991072	1.792333	-3.164345
H	2.389110	1.360839	-3.751675
H	4.811527	-0.587194	-2.723653
H	3.689764	-1.752583	-2.022284
H	3.344893	-1.039902	-3.588389
H	4.254090	-1.243174	0.018784
H	-1.801852	1.498097	-1.348733
H	5.423189	-1.783458	1.905389
H	6.002008	-0.388187	2.818154
H	4.593707	-1.264830	3.375846
H	3.322609	0.965197	3.361411
H	4.642537	1.866512	2.651406
H	3.067578	1.842121	1.859330
H	-2.360643	-1.336039	-2.089923
H	-3.141477	0.110283	-2.720580
H	-1.252385	2.001848	1.330721
H	-0.598056	0.410083	1.668041
H	-2.068860	0.934352	2.478971
H	-4.327255	0.484955	2.361710
H	-5.429239	-0.472177	1.388276
H	-4.035337	-2.549647	1.879497
H	-3.244786	-2.562220	4.173093
H	-3.455897	-0.733210	4.282185

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	1.336434
O1	C12	1.430350
O2	C10	1.208429
O3	C18	1.212860
C4	C5	1.493963
C4	C7	1.509791
C4	C6	1.518660
C4	C8	1.510880
C5	H23	1.084698
C5	C6	1.526470
C5	C9	1.474801
C6	H24	1.084121
C6	C10	1.472492
C7	H26	1.092103
C7	H25	1.087541
C7	H27	1.092069
C8	H29	1.089488
C8	H28	1.092029
C8	H30	1.091784
C9	C11	1.337401
C9	H31	1.085598
C11	C14	1.498446
C11	C13	1.498965
C12	C16	1.509186
C12	H32	1.092413
C12	C15	1.521403
C13	H34	1.093445
C13	H33	1.090037
C13	H35	1.093405
C14	H36	1.093167
C14	H37	1.093465
C14	H38	1.088456
C15	H39	1.093140
C15	C18	1.510559
C15	H40	1.090221
C16	C19	1.482539
C16	C17	1.342607
C17	C20	1.496287
C17	C18	1.467996
C19	H41	1.091701
C19	H42	1.092906
C19	H43	1.088036
C20	C21	1.500177
C20	H45	1.093860
C20	H44	1.091726
C21	C22	1.327082
C21	H46	1.086196
C22	H48	1.084212
C22	H47	1.082730

Solvation input


CPCM Dielectric	-0.02777611Eh
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	-965.42915503	Eh
Nuclear Repulsion	1790.32361249	Eh
Electronic Energy	-2755.75276752	Eh
One Electron Energy	-4866.71631495	Eh
Two Electron Energy	2110.96354743	Eh
Potential Energy	-1926.41890938	Eh
Kinetic Energy	960.98975434	Eh
Virial Ratio	2.00461961
Dispersion correction	-0.022112536	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.62695	-21.67135	1.95561
y	0.18429	-0.07641	0.10788
z	9.91921	-9.18767	0.73154
μ [Debye]			5.31424

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42915503	Eh
Final Single Point Energy	-965.45126757
CPCM Dielectric	-0.02777611	Eh
Nuclear Repulsion	1790.32361249	Eh
Dispersion correction	-0.022112536	Eh

Report data

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