Bioallethrin_CONF135_octanol

Title:	Bioallethrin_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453935
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_CONF135_octanol
O	-0.424760	0.057649	1.016264
O	0.592886	-1.937810	1.093616
O	-4.956752	0.982641	0.898358
C	3.059671	-0.253882	2.048132
C	3.169372	-0.507775	0.582981
C	1.879588	0.079920	1.152152
C	3.750675	0.943504	2.656637
C	3.015814	-1.438795	2.981842
C	4.018082	0.286635	-0.328933
C	0.652576	-0.730861	1.093882
C	4.193162	0.023634	-1.627783
C	-1.723885	-0.528148	0.898718
C	3.506504	-1.100661	-2.346402
C	5.126421	0.842331	-2.465946
C	-2.748873	0.308931	1.649157
C	-2.187705	-0.513818	-0.536815
C	-3.412353	0.023300	-0.655819
C	-3.869778	0.503907	0.654585
C	-1.338156	-1.072334	-1.616577
C	-4.233263	0.196002	-1.894118
C	-3.855572	1.458748	-2.611779
C	-4.652721	2.506034	-2.779392
H	3.068610	-1.554835	0.314881
H	1.723822	1.139356	0.983684
H	4.803593	0.727405	2.848871
H	3.701455	1.831108	2.026368
H	3.287365	1.199955	3.611314
H	4.027686	-1.666343	3.323818
H	2.412911	-1.224010	3.866567
H	2.622509	-2.339078	2.515668
H	4.550491	1.131221	0.097802
H	-1.702903	-1.555708	1.268874
H	4.165320	-1.968889	-2.440939
H	3.240976	-0.803292	-3.363066
H	2.592963	-1.432010	-1.853487
H	5.891019	0.212234	-2.929182
H	5.634454	1.613113	-1.886076
H	4.593812	1.331588	-3.285911
H	-2.339681	1.288367	1.910400
H	-3.104665	-0.154686	2.569285
H	-1.868965	-1.136766	-2.564951
H	-0.456141	-0.445723	-1.775264
H	-0.974747	-2.068409	-1.357726
H	-5.293329	0.214960	-1.632496
H	-4.084468	-0.659771	-2.557942
H	-2.841088	1.492656	-2.999861
H	-4.313774	3.392898	-3.300280
H	-5.668056	2.521336	-2.399630

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	1.337320
O1	C12	1.429930
O2	C10	1.208424
O3	C18	1.212487
C4	C5	1.491028
C4	C8	1.509224
C4	C6	1.518815
C4	C7	1.510463
C5	H23	1.085525
C5	C6	1.527378
C5	C9	1.477492
C6	H24	1.083997
C6	C10	1.471842
C7	H26	1.089726
C7	H25	1.091920
C7	H27	1.091710
C8	H28	1.092067
C8	H29	1.091954
C8	H30	1.087436
C9	C11	1.336725
C9	H31	1.085766
C11	C14	1.497917
C11	C13	1.500650
C12	C16	1.508671
C12	H32	1.092399
C12	C15	1.521335
C13	H34	1.092034
C13	H33	1.093982
C13	H35	1.089640
C14	H37	1.090161
C14	H36	1.093718
C14	H38	1.093338
C15	C18	1.511164
C15	H39	1.093152
C15	H40	1.090029
C16	C19	1.483091
C16	C17	1.342543
C17	C20	1.495695
C17	C18	1.468802
C19	H42	1.093514
C19	H43	1.091437
C19	H41	1.088725
C20	H44	1.092037
C20	C21	1.500738
C20	H45	1.093229
C21	H46	1.086708
C21	C22	1.326781
C22	H47	1.082930
C22	H48	1.084140

Solvation input


CPCM Dielectric	-0.02857198Eh
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	-965.42827789	Eh
Nuclear Repulsion	1792.71995651	Eh
Electronic Energy	-2758.14823441	Eh
One Electron Energy	-4871.49881319	Eh
Two Electron Energy	2113.35057879	Eh
Potential Energy	-1926.41647798	Eh
Kinetic Energy	960.98820009	Eh
Virial Ratio	2.00462032
Dispersion correction	-0.022386832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.17642	-20.11638	2.06004
y	1.08159	-1.21270	-0.13112
z	-8.51019	7.72702	-0.78317
μ [Debye]			5.61174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42827789	Eh
Final Single Point Energy	-965.45066472
CPCM Dielectric	-0.02857198	Eh
Nuclear Repulsion	1792.71995651	Eh
Dispersion correction	-0.022386832	Eh

Report data

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