Allethrin_RS_CONF89_gas

Title:	Allethrin_RS_CONF89_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453683
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_CONF89_gas
O	-0.176836	0.340802	0.352529
O	1.016487	-1.338364	-0.530832
O	-4.551480	0.384757	1.788826
C	3.168631	0.814641	-1.123874
C	3.458426	0.333147	0.253673
C	2.040323	0.787958	-0.110596
C	3.192924	-0.135269	-2.295756
C	3.657731	2.199051	-1.483799
C	3.761255	-1.078882	0.578293
C	0.947536	-0.202114	-0.143956
C	3.637587	-1.588122	1.803784
C	-1.340864	-0.477761	0.469355
C	3.122807	-0.764199	2.952812
C	3.967252	-3.018073	2.098058
C	-2.161418	-0.039052	1.675746
C	-2.261427	-0.290606	-0.713840
C	-3.503281	0.038031	-0.333339
C	-3.565007	0.165650	1.134600
C	-1.775654	-0.497378	-2.101872
C	-4.697465	0.281710	-1.189606
C	-4.749510	1.647356	-1.813787
C	-3.816564	2.586209	-1.741993
H	3.958825	1.053802	0.896956
H	1.743361	1.753295	0.281951
H	2.568513	0.246505	-3.105534
H	4.212158	-0.213555	-2.679006
H	2.843860	-1.134621	-2.055322
H	3.038472	2.642367	-2.265428
H	3.644578	2.874273	-0.627207
H	4.683467	2.157822	-1.854410
H	4.108268	-1.719545	-0.224319
H	-1.040716	-1.526663	0.541437
H	2.079948	-0.476131	2.800127
H	3.687975	0.160761	3.080761
H	3.174624	-1.308582	3.894901
H	4.738638	-3.095841	2.868355
H	4.318898	-3.546767	1.213197
H	3.090471	-3.548124	2.478443
H	-1.791371	0.905472	2.079659
H	-2.159345	-0.762511	2.491293
H	-2.581757	-0.421848	-2.828709
H	-1.028030	0.253551	-2.366092
H	-1.291462	-1.469240	-2.204924
H	-5.598541	0.140843	-0.585878
H	-4.756643	-0.468879	-1.984731
H	-5.656462	1.853612	-2.373347
H	-3.953433	3.543119	-2.226614
H	-2.892445	2.446551	-1.195667

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	1.427815
O1	C10	1.343677
O2	C10	1.202286
O3	C18	1.203806
C4	C6	1.516748
C4	C5	1.487768
C4	C7	1.508717
C4	C8	1.511739
C5	C6	1.533154
C5	H23	1.087914
C5	C9	1.480172
C6	H24	1.083584
C6	C10	1.474971
C7	H26	1.091718
C7	H25	1.091504
C7	H27	1.085522
C8	H30	1.091415
C8	H28	1.091309
C8	H29	1.090801
C9	H31	1.083999
C9	C11	1.332834
C11	C14	1.496675
C11	C13	1.504697
C12	H32	1.093380
C12	C15	1.523533
C12	C16	1.510766
C13	H35	1.089298
C13	H33	1.092635
C13	H34	1.091484
C14	H36	1.092905
C14	H38	1.092882
C14	H37	1.089106
C15	H40	1.090190
C15	C18	1.518158
C15	H39	1.091882
C16	C17	1.339770
C16	C19	1.485046
C17	C18	1.474768
C17	C20	1.489513
C19	H43	1.090677
C19	H41	1.088025
C19	H42	1.092084
C20	H44	1.093741
C20	C21	1.502431
C20	H45	1.095039
C21	H46	1.085454
C21	C22	1.325514
C22	H48	1.082577
C22	H47	1.081327

Total SCF energy

	Value	Units
Total Energy	-965.40095611	Eh
Nuclear Repulsion	1834.27301532	Eh
Electronic Energy	-2799.67397143	Eh
One Electron Energy	-4954.74775879	Eh
Two Electron Energy	2155.07378736	Eh
Potential Energy	-1926.44831661	Eh
Kinetic Energy	961.04736051	Eh
Virial Ratio	2.00453005
Dispersion correction	-0.023982305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.15058	-17.02731	1.12327
y	0.33433	-0.21275	0.12157
z	-5.13121	4.50022	-0.63098
μ [Debye]			3.28931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40095611	Eh
Final Single Point Energy	-965.42493841
Nuclear Repulsion	1834.27301532	Eh
Dispersion correction	-0.023982305	Eh

Report data

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