Allethrin_CONF128_octanol

Title:	Allethrin_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453302
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_CONF128_octanol
O	0.268267	1.843905	-0.222181
O	0.317572	-0.326305	-0.757752
O	4.562348	0.404365	-1.554310
C	-2.597868	0.258868	-1.760617
C	-2.657018	-0.385402	-0.409827
C	-1.772339	0.834082	-0.622065
C	-1.941038	-0.500864	-2.886592
C	-3.738741	1.127865	-2.233861
C	-3.833598	-0.283291	0.473382
C	-0.308799	0.686407	-0.555205
C	-4.324580	-1.245021	1.262931
C	1.686377	1.902801	-0.054049
C	-5.557767	-1.004774	2.081754
C	-3.745287	-2.620781	1.401644
C	2.522885	1.696287	-1.313335
C	2.227721	0.912594	0.945816
C	3.348478	0.323296	0.501355
C	3.616767	0.748494	-0.875609
C	1.563512	0.716433	2.256782
C	4.188980	-0.688841	1.213472
C	3.593881	-2.059703	1.076863
C	3.166188	-2.799650	2.092366
H	-2.103155	-1.316029	-0.349912
H	-2.146605	1.768971	-0.220036
H	-2.702482	-1.054391	-3.440090
H	-1.454889	0.177256	-3.591263
H	-1.201082	-1.222009	-2.547058
H	-4.153800	1.755692	-1.446556
H	-3.400981	1.791519	-3.032414
H	-4.549709	0.515951	-2.634460
H	-4.352203	0.670966	0.467510
H	1.837931	2.909775	0.341572
H	-6.331653	-1.741849	1.850015
H	-5.347348	-1.106369	3.149988
H	-5.979420	-0.013420	1.915072
H	-2.739347	-2.719448	0.996683
H	-3.706324	-2.915730	2.453209
H	-4.375995	-3.359996	0.898877
H	2.952886	2.626457	-1.687457
H	1.958452	1.253336	-2.135612
H	2.245911	0.312359	3.003254
H	0.733566	0.010223	2.163978
H	1.147549	1.650300	2.637445
H	5.196494	-0.681041	0.787977
H	4.287924	-0.430196	2.269946
H	3.504528	-2.440446	0.063374
H	2.730750	-3.778238	1.933141
H	3.229724	-2.456526	3.118971

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	1.335557
O1	C12	1.429256
O2	C10	1.207871
O3	C18	1.213748
C4	C5	1.497737
C4	C8	1.510201
C4	C6	1.519431
C4	C7	1.508787
C5	C9	1.474729
C5	C6	1.521461
C5	H23	1.084629
C6	C10	1.472490
C6	H24	1.084306
C7	H27	1.087598
C7	H25	1.092039
C7	H26	1.092130
C8	H28	1.089169
C8	H29	1.091882
C8	H30	1.092057
C9	H31	1.086090
C9	C11	1.337675
C11	C14	1.499179
C11	C13	1.499647
C12	H32	1.092466
C12	C16	1.507744
C12	C15	1.525842
C13	H34	1.093491
C13	H33	1.093564
C13	H35	1.090118
C14	H37	1.092841
C14	H36	1.088873
C14	H38	1.094078
C15	H39	1.090910
C15	H40	1.091297
C15	C18	1.512116
C16	C17	1.341981
C16	C19	1.482661
C17	C18	1.465879
C17	C20	1.495986
C19	H43	1.090888
C19	H41	1.089112
C19	H42	1.093689
C20	C21	1.500689
C20	H44	1.093705
C20	H45	1.092165
C21	H46	1.086328
C21	C22	1.327286
C22	H47	1.082863
C22	H48	1.084292

Solvation input


CPCM Dielectric	-0.03062457Eh
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	-965.42677277	Eh
Nuclear Repulsion	1827.97959313	Eh
Electronic Energy	-2793.40636590	Eh
One Electron Energy	-4942.73176954	Eh
Two Electron Energy	2149.32540365	Eh
Potential Energy	-1926.41659161	Eh
Kinetic Energy	960.98981884	Eh
Virial Ratio	2.00461707
Dispersion correction	-0.023100644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.32918	21.11219	-2.21699
y	-8.53502	9.68976	1.15474
z	6.68810	-5.24380	1.44430
μ [Debye]			7.33804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42677277	Eh
Final Single Point Energy	-965.44987341
CPCM Dielectric	-0.03062457	Eh
Nuclear Repulsion	1827.97959313	Eh
Dispersion correction	-0.023100644	Eh

Report data

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