Allethrin_RS_CONF109_gas

Title:	Allethrin_RS_CONF109_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453617
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_CONF109_gas
O	-0.339376	0.551087	0.042669
O	1.058344	0.084384	-1.633916
O	-4.260087	-1.667986	-0.937709
C	3.245278	1.033405	0.417964
C	3.179157	-0.453811	0.579541
C	1.893464	0.370066	0.605213
C	3.644730	1.637733	-0.905048
C	3.735867	1.832954	1.602479
C	3.514063	-1.395612	-0.504875
C	0.878127	0.307866	-0.465296
C	4.302025	-2.468830	-0.394268
C	-1.440056	0.535023	-0.864004
C	4.990058	-2.920171	0.859083
C	4.571877	-3.336416	-1.588275
C	-1.974807	-0.863578	-1.154887
C	-2.580441	1.262488	-0.202976
C	-3.705172	0.536188	-0.198133
C	-3.445874	-0.794011	-0.783634
C	-2.383877	2.637659	0.321209
C	-5.048949	0.921202	0.334524
C	-5.103786	0.788627	1.827382
C	-5.372609	1.780655	2.664644
H	3.443289	-0.801685	1.572106
H	1.457656	0.494377	1.589637
H	3.285333	1.084550	-1.766827
H	3.267888	2.658934	-0.986635
H	4.733188	1.681698	-0.968680
H	3.330990	2.846575	1.585963
H	3.449641	1.377428	2.551534
H	4.824594	1.909610	1.588236
H	3.086880	-1.191588	-1.477991
H	-1.154415	1.050596	-1.786554
H	6.074040	-2.920863	0.719805
H	4.710075	-3.947734	1.103594
H	4.776100	-2.304561	1.729755
H	4.058361	-2.978665	-2.479478
H	4.251669	-4.365750	-1.407322
H	5.641331	-3.378523	-1.810466
H	-1.480553	-1.617461	-0.538581
H	-1.846048	-1.167575	-2.193411
H	-3.323002	3.108752	0.602281
H	-1.745175	2.619637	1.206115
H	-1.884692	3.269680	-0.416080
H	-5.799785	0.267344	-0.117501
H	-5.299489	1.943829	0.042727
H	-4.898521	-0.202114	2.220442
H	-5.398794	1.627960	3.734721
H	-5.585247	2.783379	2.313038

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	1.341454
O1	C12	1.426117
O2	C10	1.203368
O3	C18	1.204373
C4	C5	1.497428
C4	C7	1.508355
C4	C6	1.517393
C4	C8	1.510971
C5	H23	1.084420
C5	C6	1.527232
C5	C9	1.474825
C6	H24	1.083731
C6	C10	1.476742
C7	H25	1.085284
C7	H27	1.091202
C7	H26	1.091567
C8	H29	1.090933
C8	H30	1.091515
C8	H28	1.091616
C9	C11	1.336007
C9	H31	1.082158
C11	C13	1.499329
C11	C14	1.500393
C12	C15	1.525338
C12	H32	1.094762
C12	C16	1.505537
C13	H35	1.087577
C13	H33	1.092893
C13	H34	1.092731
C14	H37	1.093072
C14	H38	1.093103
C14	H36	1.089003
C15	H39	1.091998
C15	H40	1.089736
C15	C18	1.518785
C16	C19	1.484757
C16	C17	1.338863
C17	C18	1.476305
C17	C20	1.495893
C19	H43	1.091893
C19	H41	1.087606
C19	H42	1.091478
C20	C21	1.499736
C20	H45	1.092557
C20	H44	1.093440
C21	C22	1.325667
C21	H46	1.085448
C22	H48	1.083650
C22	H47	1.081234

Total SCF energy

	Value	Units
Total Energy	-965.40455687	Eh
Nuclear Repulsion	1779.54724759	Eh
Electronic Energy	-2744.95180446	Eh
One Electron Energy	-4845.21007715	Eh
Two Electron Energy	2100.25827269	Eh
Potential Energy	-1926.44552536	Eh
Kinetic Energy	961.04096849	Eh
Virial Ratio	2.00454048
Dispersion correction	-0.021796361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.53869	-19.50525	1.03345
y	3.24622	-2.07479	1.17143
z	6.80806	-5.99525	0.81280
μ [Debye]			4.47595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40455687	Eh
Final Single Point Energy	-965.42635323
Nuclear Repulsion	1779.54724759	Eh
Dispersion correction	-0.021796361	Eh

Report data

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