Allethrin_RS_CONF206_octanol

Title:	Allethrin_RS_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453729
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_RS_CONF206_octanol
O	0.121205	0.865243	0.677296
O	1.017021	2.403774	-0.666558
O	-2.475253	-1.587485	-1.958082
C	3.775704	1.416065	0.379391
C	3.188842	0.037218	0.273060
C	2.389069	1.179577	0.899064
C	4.050580	2.231456	-0.861741
C	4.827359	1.615085	1.447077
C	2.765683	-0.541543	-1.027390
C	1.143250	1.580760	0.205619
C	1.935051	-1.579340	-1.170261
C	-1.168908	1.047507	0.081445
C	1.283908	-2.288705	-0.023832
C	1.588471	-2.115893	-2.525274
C	-1.278649	0.419618	-1.303243
C	-2.124542	0.261077	0.943262
C	-2.680779	-0.760430	0.275045
C	-2.188220	-0.769875	-1.109274
C	-2.346834	0.656405	2.353610
C	-3.676427	-1.756409	0.780071
C	-5.071916	-1.211264	0.704656
C	-5.871377	-1.047351	1.751071
H	3.549136	-0.683199	1.001596
H	2.272694	1.118326	1.977176
H	4.033014	3.298347	-0.632396
H	5.049544	1.995403	-1.234569
H	3.350755	2.061959	-1.675437
H	4.874206	2.659832	1.761418
H	4.627955	1.011797	2.334336
H	5.815113	1.336762	1.073919
H	3.182697	-0.098612	-1.926756
H	-1.424919	2.110483	0.082678
H	1.602478	-3.333936	0.011003
H	0.198390	-2.306788	-0.148520
H	1.500857	-1.842304	0.944529
H	2.067676	-1.553337	-3.326617
H	0.507912	-2.091198	-2.692294
H	1.889486	-3.162702	-2.622690
H	-0.319571	0.112023	-1.723331
H	-1.733013	1.107649	-2.019373
H	-3.007979	-0.027552	2.881595
H	-1.402864	0.710036	2.899584
H	-2.788371	1.655438	2.396506
H	-3.442828	-2.043605	1.807111
H	-3.605454	-2.664333	0.174264
H	-5.422652	-0.933772	-0.285281
H	-6.870313	-0.644791	1.640076
H	-5.562843	-1.313324	2.755878

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	C12	1.432707
O1	C10	1.333799
O2	C10	1.205810
O3	C18	1.212992
C4	C8	1.511800
C4	C6	1.499581
C4	C7	1.510241
C4	C5	1.502309
C5	C9	1.484991
C5	H23	1.086083
C5	C6	1.528562
C6	H24	1.086103
C6	C10	1.481175
C7	H25	1.091405
C7	H26	1.092086
C7	H27	1.086547
C8	H29	1.091305
C8	H28	1.092017
C8	H30	1.091956
C9	C11	1.336931
C9	H31	1.085794
C11	C14	1.498021
C11	C13	1.497159
C12	C15	1.524352
C12	H32	1.093371
C12	C16	1.508124
C13	H33	1.093256
C13	H35	1.088147
C13	H34	1.092805
C14	H38	1.093576
C14	H36	1.090072
C14	H37	1.093670
C15	H39	1.091292
C15	H40	1.092097
C15	C18	1.509913
C16	C19	1.481479
C16	C17	1.341413
C17	C20	1.496108
C17	C18	1.469368
C19	H42	1.091807
C19	H43	1.093097
C19	H41	1.087970
C20	C21	1.500087
C20	H44	1.091724
C20	H45	1.093785
C21	C22	1.327023
C21	H46	1.086275
C22	H47	1.082704
C22	H48	1.084238

Solvation input


CPCM Dielectric	-0.02835309Eh
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	-965.42321379	Eh
Nuclear Repulsion	1882.68225939	Eh
Electronic Energy	-2848.10547318	Eh
One Electron Energy	-5051.77518543	Eh
Two Electron Energy	2203.66971225	Eh
Potential Energy	-1926.41907991	Eh
Kinetic Energy	960.99586611	Eh
Virial Ratio	2.00460704
Dispersion correction	-0.026683708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.84446	-8.49498	0.34948
y	-3.58774	3.85409	0.26636
z	5.15033	-2.99400	2.15633
μ [Debye]			5.59359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42321379	Eh
Final Single Point Energy	-965.4498975
CPCM Dielectric	-0.02835309	Eh
Nuclear Repulsion	1882.68225939	Eh
Dispersion correction	-0.026683708	Eh

Report data

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