Bioallethrin_S_CONF188_gas

Title:	Bioallethrin_S_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454116
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_CONF188_gas
O	-0.503762	-0.077237	-0.761053
O	0.423963	1.752304	0.147149
O	-4.938985	-0.982875	-1.634515
C	2.988065	0.678544	-1.309611
C	3.036310	0.328139	0.144477
C	1.807636	-0.024604	-0.656820
C	2.899595	2.129771	-1.713214
C	3.783512	-0.159947	-2.280072
C	3.895287	-0.759102	0.681912
C	0.536309	0.671985	-0.370686
C	5.198744	-0.640520	0.936533
C	-1.827874	0.422275	-0.567770
C	5.991512	-1.776713	1.507212
C	5.969385	0.619579	0.688345
C	-2.724621	0.013838	-1.728840
C	-2.463102	-0.202367	0.650912
C	-3.649075	-0.758262	0.368971
C	-3.933941	-0.630746	-1.073325
C	-1.801560	-0.114400	1.977631
C	-4.609300	-1.404816	1.308169
C	-5.439506	-0.452727	2.121582
C	-5.361827	0.870341	2.119176
H	2.886261	1.174469	0.810595
H	1.691746	-1.067085	-0.933915
H	2.386188	2.238768	-2.670388
H	2.380684	2.743855	-0.981920
H	3.906126	2.534634	-1.836897
H	4.815906	0.191767	-2.329630
H	3.813051	-1.211356	-1.997875
H	3.360056	-0.090796	-3.283429
H	3.410241	-1.706877	0.897952
H	-1.790186	1.508118	-0.446447
H	6.819539	-2.048434	0.847885
H	6.435661	-1.502461	2.467319
H	5.380849	-2.665133	1.663192
H	6.816345	0.431438	0.023920
H	5.363151	1.406144	0.243045
H	6.388560	1.007002	1.620374
H	-2.229685	-0.718461	-2.369783
H	-3.023803	0.848492	-2.362996
H	-1.525562	0.916760	2.203624
H	-0.875735	-0.693887	1.989636
H	-2.442094	-0.479687	2.777400
H	-5.284574	-2.046983	0.735544
H	-4.077272	-2.075580	1.990923
H	-6.171733	-0.930989	2.764682
H	-6.013521	1.467273	2.741975
H	-4.659595	1.409712	1.496693

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	1.339951
O1	C12	1.428336
O2	C10	1.203272
O3	C18	1.203762
C4	C7	1.508901
C4	C5	1.496490
C4	C8	1.509171
C4	C6	1.521173
C5	H23	1.087429
C5	C6	1.508690
C5	C9	1.486193
C6	H24	1.084887
C6	C10	1.477627
C7	H27	1.091932
C7	H26	1.086811
C7	H25	1.091627
C8	H28	1.091786
C8	H29	1.089022
C8	H30	1.091248
C9	C11	1.333377
C9	H31	1.086379
C11	C13	1.498362
C11	C14	1.497776
C12	H32	1.093250
C12	C15	1.522846
C12	C16	1.509595
C13	H33	1.092782
C13	H35	1.089279
C13	H34	1.092835
C14	H36	1.092794
C14	H37	1.088346
C14	H38	1.092924
C15	H40	1.090097
C15	H39	1.091802
C15	C18	1.519093
C16	C19	1.485113
C16	C17	1.339792
C17	C20	1.490690
C17	C18	1.475678
C19	H41	1.091118
C19	H43	1.087818
C19	H42	1.092292
C20	H45	1.095048
C20	C21	1.502450
C20	H44	1.093743
C21	H46	1.085573
C21	C22	1.325349
C22	H48	1.082375
C22	H47	1.081162

Total SCF energy

	Value	Units
Total Energy	-965.40547433	Eh
Nuclear Repulsion	1781.81788284	Eh
Electronic Energy	-2747.22335717	Eh
One Electron Energy	-4849.67600857	Eh
Two Electron Energy	2102.45265140	Eh
Potential Energy	-1926.44836876	Eh
Kinetic Energy	961.04289443	Eh
Virial Ratio	2.00453942
Dispersion correction	-0.023267085	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.02822	-24.47438	1.55384
y	0.81898	-1.04475	-0.22578
z	5.34453	-4.78769	0.55685
μ [Debye]			4.23458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.40547433	Eh
Final Single Point Energy	-965.42874142
Nuclear Repulsion	1781.81788284	Eh
Dispersion correction	-0.023267085	Eh

Report data

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