Allethrin_RS_CONF167_gas

Title:	Allethrin_RS_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453633
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_CONF167_gas
O	-0.266984	0.768853	0.256833
O	1.119024	0.732605	-1.491439
O	-4.138163	-1.158999	-1.366849
C	3.359934	1.031630	0.676105
C	3.191007	-0.447665	0.521602
C	1.965922	0.440123	0.742992
C	3.798770	1.880355	-0.491151
C	3.908161	1.521388	1.996610
C	3.446042	-1.162050	-0.742420
C	0.945866	0.658078	-0.302853
C	4.126299	-2.304637	-0.872665
C	-1.373548	0.983700	-0.618508
C	4.756363	-3.076805	0.247510
C	4.318911	-2.922805	-2.226262
C	-1.870039	-0.282202	-1.308563
C	-2.528911	1.450231	0.228653
C	-3.628838	0.714398	0.027370
C	-3.340831	-0.365373	-0.939483
C	-2.363290	2.623177	1.125238
C	-4.976862	0.840601	0.658205
C	-5.058379	-0.007870	1.894953
C	-5.781440	-1.112981	2.002122
H	3.432846	-1.014799	1.413607
H	1.541089	0.380256	1.738222
H	3.474793	2.913414	-0.352296
H	4.888554	1.880976	-0.547277
H	3.417175	1.542562	-1.449065
H	3.576883	2.540458	2.204672
H	3.591370	0.893365	2.830587
H	4.999507	1.523312	1.981190
H	3.048171	-0.715630	-1.644587
H	-1.107946	1.755312	-1.348514
H	4.363516	-4.095970	0.281792
H	4.609014	-2.634513	1.230046
H	5.834024	-3.166687	0.089719
H	3.835771	-2.345460	-3.013291
H	3.912180	-3.936962	-2.257351
H	5.380459	-3.006388	-2.473367
H	-1.355610	-1.170423	-0.935501
H	-1.734578	-0.266093	-2.389442
H	-1.928002	3.467070	0.585796
H	-3.307505	2.947455	1.558705
H	-1.679899	2.389783	1.943583
H	-5.738607	0.525707	-0.057374
H	-5.182907	1.884619	0.909107
H	-4.450436	0.318440	2.733664
H	-5.790357	-1.696768	2.912378
H	-6.380842	-1.480879	1.179144

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	1.427188
O1	C10	1.340345
O2	C10	1.203443
O3	C18	1.203421
C4	C6	1.515791
C4	C8	1.511340
C4	C5	1.496904
C4	C7	1.508442
C5	C6	1.529057
C5	C9	1.474158
C5	H23	1.084343
C6	H24	1.083767
C6	C10	1.477095
C7	H25	1.091537
C7	H26	1.091229
C7	H27	1.085043
C8	H29	1.091003
C8	H30	1.091457
C8	H28	1.091576
C9	H31	1.082357
C9	C11	1.336121
C11	C14	1.500485
C11	C13	1.499339
C12	H32	1.094915
C12	C16	1.506717
C12	C15	1.524856
C13	H34	1.087525
C13	H35	1.092854
C13	H33	1.092795
C14	H38	1.093129
C14	H36	1.089113
C14	H37	1.093120
C15	H40	1.089453
C15	C18	1.518673
C15	H39	1.092130
C16	C17	1.338583
C16	C19	1.485630
C17	C20	1.493670
C17	C18	1.477721
C19	H41	1.092075
C19	H42	1.088390
C19	H43	1.091414
C20	H45	1.093334
C20	H44	1.091543
C20	C21	1.502030
C21	C22	1.324980
C21	H46	1.086052
C22	H48	1.082555
C22	H47	1.081412

Total SCF energy

	Value	Units
Total Energy	-965.40425917	Eh
Nuclear Repulsion	1782.53515845	Eh
Electronic Energy	-2747.93941763	Eh
One Electron Energy	-4851.30334193	Eh
Two Electron Energy	2103.36392430	Eh
Potential Energy	-1926.44783333	Eh
Kinetic Energy	961.04357415	Eh
Virial Ratio	2.00453745
Dispersion correction	-0.021739087	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.59408	-18.61705	0.97703
y	-1.37187	2.27404	0.90217
z	6.88582	-5.72244	1.16338
μ [Debye]			4.49110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40425917	Eh
Final Single Point Energy	-965.42599826
Nuclear Repulsion	1782.53515845	Eh
Dispersion correction	-0.021739087	Eh

Report data

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