Allethrin_RS_CONF1_gas

Title:	Allethrin_RS_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453614
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_CONF1_gas
O	-0.003330	1.653252	1.236144
O	0.201781	0.734089	-0.790314
O	-4.147599	1.562422	-1.091180
C	3.226298	1.313110	-0.566330
C	3.013160	0.024799	0.155528
C	2.152264	1.252836	0.497307
C	2.890306	1.460946	-2.030387
C	4.451760	2.108245	-0.173884
C	2.423954	-1.172463	-0.483079
C	0.708684	1.184295	0.203695
C	2.165799	-2.327092	0.135570
C	-1.422428	1.509708	1.214144
C	2.410422	-2.574422	1.594051
C	1.581483	-3.488697	-0.610589
C	-2.185411	2.285965	0.142730
C	-1.896672	0.083493	1.073374
C	-2.950122	-0.012469	0.253321
C	-3.234765	1.302722	-0.350125
C	-1.249281	-1.012250	1.837787
C	-3.763637	-1.222587	-0.058151
C	-3.111753	-2.220052	-0.973111
C	-1.901439	-2.133317	-1.507629
H	3.745884	-0.189968	0.926806
H	2.388691	1.740310	1.435975
H	2.736446	2.513220	-2.274482
H	3.727487	1.104365	-2.633203
H	1.998297	0.924369	-2.336147
H	4.697733	1.991523	0.882525
H	5.318665	1.783007	-0.751659
H	4.304771	3.172589	-0.364716
H	2.195030	-1.105903	-1.539811
H	-1.705881	1.867189	2.208330
H	3.189399	-3.328173	1.735273
H	1.511625	-2.969930	2.073748
H	2.705827	-1.681742	2.141664
H	0.598017	-3.751201	-0.211586
H	2.208797	-4.378528	-0.514639
H	1.461101	-3.274092	-1.671548
H	-1.552970	2.579874	-0.694593
H	-2.657866	3.191082	0.525461
H	-1.051077	-0.719043	2.870313
H	-1.856960	-1.915155	1.839618
H	-0.288087	-1.272907	1.386791
H	-4.708779	-0.903187	-0.507157
H	-4.041824	-1.733451	0.870649
H	-3.726369	-3.085595	-1.202086
H	-1.535668	-2.910675	-2.165050
H	-1.242654	-1.292775	-1.334177

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	1.338968
O1	C12	1.426509
O2	C10	1.203200
O3	C18	1.204107
C4	C5	1.492063
C4	C6	1.512781
C4	C8	1.512617
C4	C7	1.509374
C5	C6	1.538190
C5	H23	1.085301
C5	C9	1.479331
C6	C10	1.474730
C6	H24	1.083802
C7	H26	1.091517
C7	H25	1.091117
C7	H27	1.084935
C8	H30	1.091261
C8	H28	1.090929
C8	H29	1.091388
C9	C11	1.335117
C9	H31	1.083291
C11	C13	1.499393
C11	C14	1.499168
C12	H32	1.093867
C12	C16	1.509574
C12	C15	1.527300
C13	H35	1.088128
C13	H34	1.092873
C13	H33	1.093110
C14	H38	1.089119
C14	H37	1.092945
C14	H36	1.093306
C15	H39	1.089713
C15	C18	1.520137
C15	H40	1.090382
C16	C17	1.338452
C16	C19	1.484620
C17	C18	1.474753
C17	C20	1.491042
C19	H41	1.091497
C19	H42	1.088354
C19	H43	1.093267
C20	H45	1.095919
C20	C21	1.502345
C20	H44	1.094037
C21	C22	1.325931
C21	H46	1.085977
C22	H48	1.081940
C22	H47	1.081793

Total SCF energy

	Value	Units
Total Energy	-965.39993088	Eh
Nuclear Repulsion	1917.23432937	Eh
Electronic Energy	-2882.63426025	Eh
One Electron Energy	-5120.86178795	Eh
Two Electron Energy	2238.22752770	Eh
Potential Energy	-1926.44319646	Eh
Kinetic Energy	961.04326558	Eh
Virial Ratio	2.00453327
Dispersion correction	-0.027594674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.61644	-16.19362	1.42282
y	-13.20757	12.77597	-0.43160
z	1.07752	0.32772	1.40524
μ [Debye]			5.20006

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.39993088	Eh
Final Single Point Energy	-965.42752555
Nuclear Repulsion	1917.23432937	Eh
Dispersion correction	-0.027594674	Eh

Report data

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