Allethrin_RS_CONF250_octanol

Title:	Allethrin_RS_CONF250_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453748
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_CONF250_octanol
O	0.182473	0.887074	0.821969
O	0.732110	2.894319	1.614464
O	-3.729160	1.788674	-1.441247
C	2.932542	1.036263	-0.548112
C	3.060912	0.124401	0.629614
C	2.466931	1.508341	0.824979
C	1.940682	0.754113	-1.649613
C	4.190558	1.700679	-1.054200
C	2.296352	-1.135593	0.824193
C	1.061167	1.835550	1.128129
C	2.422354	-2.235569	0.076725
C	-1.205201	1.175316	1.017923
C	3.320317	-2.341854	-1.117393
C	1.650642	-3.481048	0.395973
C	-1.789338	2.125963	-0.021909
C	-1.951916	-0.117528	0.830706
C	-2.938590	-0.001818	-0.071259
C	-2.938463	1.354658	-0.630673
C	-1.588673	-1.325983	1.610303
C	-3.896232	-1.064375	-0.508830
C	-3.235947	-2.033897	-1.443713
C	-3.096970	-3.332918	-1.207666
H	4.068742	0.077946	1.038579
H	3.127833	2.227651	1.295040
H	1.545005	1.685175	-2.061826
H	2.444094	0.233397	-2.466325
H	1.101300	0.136174	-1.343042
H	3.961932	2.642487	-1.557545
H	4.892888	1.916681	-0.248163
H	4.699965	1.056482	-1.774529
H	1.643991	-1.184050	1.690655
H	-1.358374	1.543915	2.036719
H	2.746038	-2.566766	-2.020432
H	4.024504	-3.169540	-0.990301
H	3.901860	-1.440069	-1.302585
H	0.974085	-3.743809	-0.422791
H	1.054777	-3.376690	1.303224
H	2.318955	-4.335783	0.529655
H	-1.067370	2.370616	-0.805140
H	-2.136468	3.068140	0.402925
H	-0.769985	-1.863665	1.123380
H	-1.250409	-1.065266	2.615087
H	-2.425030	-2.019601	1.696219
H	-4.747153	-0.593567	-1.009301
H	-4.293980	-1.597100	0.358117
H	-2.845488	-1.614086	-2.366568
H	-2.607910	-3.986414	-1.919597
H	-3.471452	-3.794403	-0.300251

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	1.430776
O1	C10	1.328700
O2	C10	1.210699
O3	C18	1.212684
C4	C8	1.510026
C4	C6	1.524805
C4	C7	1.508874
C4	C5	1.494995
C5	H23	1.088638
C5	C9	1.486606
C5	C6	1.518641
C6	C10	1.474835
C6	H24	1.084046
C7	H27	1.086461
C7	H26	1.091599
C7	H25	1.092408
C8	H29	1.090697
C8	H28	1.092075
C8	H30	1.092410
C9	H31	1.085670
C9	C11	1.335864
C11	C14	1.499559
C11	C13	1.497849
C12	H32	1.094199
C12	C16	1.504686
C12	C15	1.525187
C13	H35	1.088901
C13	H34	1.094119
C13	H33	1.093554
C14	H37	1.090436
C14	H38	1.093199
C14	H36	1.094142
C15	H40	1.090266
C15	C18	1.511950
C15	H39	1.092952
C16	C17	1.341810
C16	C19	1.483267
C17	C18	1.467301
C17	C20	1.495852
C19	H42	1.091781
C19	H41	1.093822
C19	H43	1.089945
C20	H44	1.093708
C20	C21	1.499985
C20	H45	1.092518
C21	H46	1.086444
C21	C22	1.327587
C22	H48	1.084715
C22	H47	1.083089

Solvation input


CPCM Dielectric	-0.03002269Eh
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	-965.42282730	Eh
Nuclear Repulsion	1888.09179231	Eh
Electronic Energy	-2853.51461961	Eh
One Electron Energy	-5061.98463226	Eh
Two Electron Energy	2208.47001265	Eh
Potential Energy	-1926.40217624	Eh
Kinetic Energy	960.97934895	Eh
Virial Ratio	2.00462391
Dispersion correction	-0.026790671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.28243	-12.77480	1.50764
y	-18.43771	16.29972	-2.13798
z	-5.95166	6.51477	0.56311
μ [Debye]			6.80188

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4228273	Eh
Final Single Point Energy	-965.44961797
CPCM Dielectric	-0.03002269	Eh
Nuclear Repulsion	1888.09179231	Eh
Dispersion correction	-0.026790671	Eh

Report data

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