Allethrin_CONF239_gas

Title:	Allethrin_CONF239_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453264
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_CONF239_gas
O	0.038321	-0.054318	0.903397
O	-0.186528	-2.097400	1.795268
O	3.961533	2.408847	0.552107
C	-2.962930	0.224153	1.608997
C	-2.735991	0.039894	0.137372
C	-2.134692	-0.947850	1.117776
C	-2.317653	1.402703	2.297823
C	-4.309164	-0.122293	2.200388
C	-3.793731	-0.408565	-0.787498
C	-0.677722	-1.108926	1.319954
C	-4.105211	0.133644	-1.967101
C	1.456843	-0.081460	1.055589
C	-5.206928	-0.438898	-2.808637
C	-3.424540	1.327129	-2.565482
C	1.985208	1.296401	1.430053
C	2.135572	-0.413441	-0.251172
C	3.098577	0.469920	-0.549283
C	3.147568	1.523935	0.479854
C	1.753760	-1.628170	-1.014428
C	4.067917	0.434300	-1.689657
C	5.178171	-0.539766	-1.429923
C	5.482680	-1.566252	-2.211670
H	-2.018568	0.734164	-0.283444
H	-2.635795	-1.906642	1.194563
H	-1.393552	1.721514	1.823122
H	-3.002607	2.252318	2.285533
H	-2.098995	1.172892	3.342467
H	-4.749248	-1.018806	1.766288
H	-4.221556	-0.290676	3.274946
H	-5.014128	0.696469	2.046257
H	-4.368449	-1.273958	-0.470724
H	1.725344	-0.831950	1.803769
H	-4.836088	-0.735914	-3.792902
H	-5.666361	-1.312536	-2.347828
H	-5.992969	0.300088	-2.983037
H	-4.150299	2.117935	-2.768838
H	-2.648566	1.753189	-1.934306
H	-2.969093	1.071358	-3.525225
H	2.298097	1.381484	2.470522
H	1.230121	2.065778	1.252689
H	0.732970	-1.541539	-1.393489
H	1.774907	-2.509884	-0.372008
H	2.416485	-1.803900	-1.858307
H	3.558754	0.182276	-2.622468
H	4.488106	1.435554	-1.817605
H	5.754132	-0.366844	-0.526205
H	6.297692	-2.236223	-1.975156
H	4.939079	-1.768993	-3.126942

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	1.341058
O1	C12	1.426921
O2	C10	1.201780
O3	C18	1.204504
C4	C7	1.509915
C4	C5	1.500378
C4	C6	1.516861
C4	C8	1.510667
C5	C6	1.516044
C5	C9	1.474895
C5	H23	1.083417
C6	C10	1.479724
C6	H24	1.084566
C7	H25	1.086713
C7	H27	1.091744
C7	H26	1.091402
C8	H29	1.091193
C8	H28	1.088968
C8	H30	1.091376
C9	H31	1.086072
C9	C11	1.335093
C11	C13	1.499923
C11	C14	1.498592
C12	C15	1.522463
C12	H32	1.093207
C12	C16	1.509473
C13	H33	1.092940
C13	H34	1.089342
C13	H35	1.092875
C14	H37	1.087219
C14	H38	1.092684
C14	H36	1.092453
C15	H39	1.089823
C15	H40	1.092500
C15	C18	1.518463
C16	C19	1.484556
C16	C17	1.340364
C17	C18	1.473930
C17	C20	1.497111
C19	H41	1.092339
C19	H42	1.091133
C19	H43	1.087298
C20	H44	1.092199
C20	H45	1.093361
C20	C21	1.499643
C21	H46	1.085513
C21	C22	1.325718
C22	H47	1.081224
C22	H48	1.083665

Total SCF energy

	Value	Units
Total Energy	-965.40376114	Eh
Nuclear Repulsion	1803.89635901	Eh
Electronic Energy	-2769.30012014	Eh
One Electron Energy	-4893.51006430	Eh
Two Electron Energy	2124.20994416	Eh
Potential Energy	-1926.44894894	Eh
Kinetic Energy	961.04518780	Eh
Virial Ratio	2.00453524
Dispersion correction	-0.022812579	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.21642	17.89399	-1.32244
y	-0.54767	0.34585	-0.20181
z	-9.66274	9.05853	-0.60421
μ [Debye]			3.73103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40376114	Eh
Final Single Point Energy	-965.42657372
Nuclear Repulsion	1803.89635901	Eh
Dispersion correction	-0.022812579	Eh

Report data

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