Bioallethrin_S_CONF309_gas

Title:	Bioallethrin_S_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454135
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF309_gas
O	-0.264651	-0.388451	-0.951080
O	0.100757	0.533259	-2.960681
O	-3.864417	-2.407777	0.955447
C	2.201988	1.330091	-0.172323
C	2.475294	-0.145687	-0.169490
C	1.872631	0.490181	-1.394652
C	1.113087	1.872494	0.720357
C	3.364334	2.280196	-0.328476
C	3.851022	-0.701050	-0.223299
C	0.493158	0.228142	-1.866442
C	4.568584	-1.046957	0.846368
C	-1.622141	-0.710360	-1.263307
C	5.938287	-1.639802	0.713442
C	4.074075	-0.888398	2.252316
C	-2.009468	-2.007315	-0.563851
C	-2.549549	0.335096	-0.691062
C	-3.433549	-0.192422	0.166115
C	-3.207492	-1.644542	0.296673
C	-2.429472	1.760162	-1.091597
C	-4.496760	0.506491	0.939278
C	-4.011613	1.183023	2.190278
C	-2.757806	1.262400	2.612558
H	1.774837	-0.724515	0.424233
H	2.541728	0.653086	-2.233175
H	0.318217	1.154792	0.909680
H	1.536435	2.152338	1.686876
H	0.664368	2.771917	0.292718
H	3.830098	2.474670	0.639513
H	4.138825	1.887650	-0.985762
H	3.029727	3.235192	-0.737028
H	4.286735	-0.846480	-1.207511
H	-1.739243	-0.771924	-2.348027
H	5.981290	-2.633171	1.166687
H	6.245198	-1.734155	-0.327384
H	6.682570	-1.029508	1.230824
H	4.785344	-0.310583	2.847337
H	3.110478	-0.386198	2.311823
H	3.977832	-1.860037	2.743562
H	-1.200465	-2.380897	0.066355
H	-2.267545	-2.806982	-1.258894
H	-3.261096	2.356376	-0.721267
H	-2.374953	1.859006	-2.176262
H	-1.513698	2.199762	-0.691084
H	-4.999354	1.249615	0.311530
H	-5.269246	-0.217745	1.213591
H	-4.793784	1.639363	2.788850
H	-2.512612	1.769612	3.535263
H	-1.932768	0.821249	2.067923

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	1.338786
O1	C12	1.429647
O2	C10	1.201846
O3	C18	1.203354
C4	C5	1.500875
C4	C7	1.508902
C4	C6	1.519215
C4	C8	1.509348
C5	C6	1.506172
C5	C9	1.484571
C5	H23	1.085444
C6	C10	1.481282
C6	H24	1.085057
C7	H26	1.091648
C7	H27	1.092330
C7	H25	1.087547
C8	H30	1.091281
C8	H29	1.089015
C8	H28	1.091677
C9	C11	1.333692
C9	H31	1.086126
C11	C14	1.498789
C11	C13	1.498406
C12	H32	1.092758
C12	C15	1.523599
C12	C16	1.510142
C13	H34	1.089227
C13	H35	1.092749
C13	H33	1.092732
C14	H36	1.092622
C14	H37	1.088239
C14	H38	1.093009
C15	H39	1.091425
C15	H40	1.090484
C15	C18	1.519002
C16	C17	1.339583
C16	C19	1.485146
C17	C18	1.475398
C17	C20	1.488851
C19	H43	1.091925
C19	H42	1.090523
C19	H41	1.088216
C20	H45	1.093846
C20	C21	1.502686
C20	H44	1.094944
C21	C22	1.325388
C21	H46	1.085507
C22	H47	1.081096
C22	H48	1.082557

Total SCF energy

	Value	Units
Total Energy	-965.40241946	Eh
Nuclear Repulsion	1842.98576109	Eh
Electronic Energy	-2808.38818056	Eh
One Electron Energy	-4971.76062082	Eh
Two Electron Energy	2163.37244026	Eh
Potential Energy	-1926.45577301	Eh
Kinetic Energy	961.05335355	Eh
Virial Ratio	2.00452531
Dispersion correction	-0.025325487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.83934	-18.92531	0.91403
y	9.70209	-8.85664	0.84545
z	10.78836	-10.49829	0.29007
μ [Debye]			3.24950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40241946	Eh
Final Single Point Energy	-965.42774495
Nuclear Repulsion	1842.98576109	Eh
Dispersion correction	-0.025325487	Eh

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