Allethrin_CONF297_octanol

Title:	Allethrin_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453353
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF297_octanol
O	0.050327	-0.323694	0.767404
O	-0.280630	-2.454406	1.368145
O	4.078007	1.988570	0.704191
C	-2.950540	-0.042560	1.537364
C	-2.739066	0.017012	0.052337
C	-2.162068	-1.138483	0.837931
C	-2.258527	0.973890	2.412269
C	-4.304720	-0.449441	2.065083
C	-3.828888	-0.261260	-0.914035
C	-0.718184	-1.380991	1.023923
C	-4.425883	0.642013	-1.696749
C	1.470110	-0.432270	0.903151
C	-5.503079	0.239947	-2.658145
C	-4.086923	2.101126	-1.700379
C	2.059137	0.861238	1.446906
C	2.122401	-0.621938	-0.445207
C	3.127195	0.249239	-0.631369
C	3.221634	1.148795	0.526123
C	1.676536	-1.707094	-1.351896
C	4.104858	0.330297	-1.759337
C	5.365517	-0.408469	-1.414683
C	6.547139	0.163155	-1.220687
H	-2.017743	0.764321	-0.261513
H	-2.701144	-2.076260	0.751373
H	-2.932131	1.813057	2.597590
H	-1.996659	0.547421	3.382880
H	-1.353421	1.382516	1.968385
H	-4.223571	-0.822585	3.088031
H	-4.981908	0.407268	2.079211
H	-4.773556	-1.229751	1.466515
H	-4.159409	-1.294043	-0.984190
H	1.716024	-1.277537	1.550019
H	-6.442646	0.751352	-2.431938
H	-5.240678	0.518124	-3.682564
H	-5.691921	-0.833609	-2.640719
H	-3.657474	2.399864	-2.660973
H	-4.989596	2.703285	-1.567789
H	-3.385066	2.386329	-0.918191
H	2.377897	0.792419	2.486992
H	1.342026	1.683391	1.375612
H	0.628651	-1.577770	-1.632644
H	1.752038	-2.677403	-0.856257
H	2.263294	-1.748350	-2.267265
H	3.665204	-0.092165	-2.665961
H	4.333060	1.376780	-1.974053
H	5.266538	-1.485121	-1.305427
H	7.420913	-0.422774	-0.963668
H	6.687902	1.234207	-1.312050

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	1.332024
O1	C12	1.430384
O2	C10	1.209199
O3	C18	1.212561
C4	C6	1.520507
C4	C8	1.509252
C4	C5	1.501191
C4	C7	1.509143
C5	C6	1.511705
C5	C9	1.482910
C5	H23	1.085025
C6	C10	1.475874
C6	H24	1.085136
C7	H25	1.091919
C7	H27	1.087762
C7	H26	1.092033
C8	H28	1.091899
C8	H29	1.092123
C8	H30	1.089484
C9	H31	1.086649
C9	C11	1.336019
C11	C14	1.497971
C11	C13	1.498763
C12	H32	1.092423
C12	C16	1.509810
C12	C15	1.521770
C13	H34	1.093467
C13	H35	1.090178
C13	H33	1.093385
C14	H38	1.088927
C14	H36	1.093806
C14	H37	1.093158
C15	H39	1.090010
C15	H40	1.093282
C15	C18	1.510606
C16	C19	1.482715
C16	C17	1.342839
C17	C18	1.468982
C17	C20	1.494894
C19	H43	1.088066
C19	H41	1.092523
C19	H42	1.092180
C20	H45	1.092385
C20	H44	1.092583
C20	C21	1.501274
C21	H46	1.086698
C21	C22	1.326883
C22	H48	1.084119
C22	H47	1.082983

Solvation input


CPCM Dielectric	-0.03072122Eh
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	-965.42689668	Eh
Nuclear Repulsion	1797.28446932	Eh
Electronic Energy	-2762.71136600	Eh
One Electron Energy	-4880.44220830	Eh
Two Electron Energy	2117.73084229	Eh
Potential Energy	-1926.40916775	Eh
Kinetic Energy	960.98227107	Eh
Virial Ratio	2.00462509
Dispersion correction	-0.022978064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.80197	17.88766	-1.91432
y	3.49439	-3.64197	-0.14758
z	-7.05123	6.19603	-0.85520
μ [Debye]			5.34247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42689668	Eh
Final Single Point Energy	-965.44987475
CPCM Dielectric	-0.03072122	Eh
Nuclear Repulsion	1797.28446932	Eh
Dispersion correction	-0.022978064	Eh

Report data

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