Bioallethrin_CONF302_gas

Title:	Bioallethrin_CONF302_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453896
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_CONF302_gas
O	0.057603	0.276669	0.221915
O	0.415500	-0.312798	2.354133
O	-3.672349	2.119524	-1.749798
C	2.474151	-1.544292	-0.353460
C	2.830654	-0.099952	-0.474508
C	2.168371	-0.594699	0.794643
C	3.570600	-2.546115	-0.076295
C	1.374157	-2.107122	-1.221922
C	4.243978	0.360392	-0.455766
C	0.805847	-0.210685	1.221449
C	4.700651	1.451320	0.160912
C	-1.283309	0.686357	0.490975
C	3.833590	2.379210	0.954891
C	6.147872	1.835175	0.094717
C	-1.657785	1.850909	-0.416169
C	-2.270446	-0.405716	0.151160
C	-3.213533	0.022022	-0.699372
C	-2.964126	1.428496	-1.063164
C	-2.163776	-1.750114	0.773203
C	-4.412432	-0.719380	-1.202005
C	-5.543646	-0.639487	-0.220007
C	-6.120769	-1.684999	0.355728
H	2.175304	0.467909	-1.129865
H	2.821390	-0.711814	1.651916
H	4.355709	-2.139613	0.560820
H	3.165321	-3.429142	0.420312
H	4.036504	-2.875946	-1.007258
H	1.801477	-2.483508	-2.152806
H	0.878768	-2.947593	-0.730873
H	0.616633	-1.373893	-1.485246
H	4.949442	-0.238912	-1.024909
H	-1.375418	0.947369	1.548647
H	3.912784	3.398590	0.569419
H	4.157346	2.417596	1.997933
H	2.782730	2.100289	0.940423
H	6.272334	2.818383	-0.365378
H	6.736807	1.119937	-0.477946
H	6.581058	1.903801	1.095549
H	-0.904951	2.004820	-1.191997
H	-1.772327	2.796532	0.113965
H	-1.282212	-2.280187	0.405464
H	-2.049432	-1.668078	1.854588
H	-3.037147	-2.364206	0.565745
H	-4.165095	-1.763152	-1.405844
H	-4.724355	-0.273753	-2.150358
H	-5.885616	0.361544	0.023013
H	-6.931637	-1.567136	1.061164
H	-5.813049	-2.700754	0.137406

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	1.340318
O1	C12	1.427684
O2	C10	1.202402
O3	C18	1.204394
C4	C5	1.492603
C4	C6	1.520976
C4	C7	1.510851
C4	C8	1.510295
C5	H23	1.086942
C5	C9	1.486524
C5	C6	1.514641
C6	C10	1.478547
C6	H24	1.084005
C7	H26	1.091149
C7	H25	1.089750
C7	H27	1.092038
C8	H28	1.091244
C8	H29	1.092214
C8	H30	1.086649
C9	C11	1.333779
C9	H31	1.086632
C11	C13	1.497724
C11	C14	1.498724
C12	C15	1.522933
C12	H32	1.093289
C12	C16	1.510807
C13	H33	1.092701
C13	H35	1.087342
C13	H34	1.092807
C14	H36	1.092646
C14	H37	1.089198
C14	H38	1.092714
C15	H40	1.090121
C15	H39	1.091951
C15	C18	1.517749
C16	C19	1.485167
C16	C17	1.340066
C17	C18	1.474014
C17	C20	1.496555
C19	H42	1.090504
C19	H41	1.092412
C19	H43	1.087623
C20	H44	1.091873
C20	C21	1.500116
C20	H45	1.093276
C21	C22	1.325759
C21	H46	1.085387
C22	H47	1.081221
C22	H48	1.083566

Total SCF energy

	Value	Units
Total Energy	-965.40253340	Eh
Nuclear Repulsion	1818.60514793	Eh
Electronic Energy	-2784.00768133	Eh
One Electron Energy	-4922.98875265	Eh
Two Electron Energy	2138.98107132	Eh
Potential Energy	-1926.44810749	Eh
Kinetic Energy	961.04557410	Eh
Virial Ratio	2.00453356
Dispersion correction	-0.024253769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.46621	-15.36690	1.09932
y	-7.70713	6.98917	-0.71797
z	-0.05675	0.05300	-0.00375
μ [Debye]			3.33740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4025334	Eh
Final Single Point Energy	-965.42678717
Nuclear Repulsion	1818.60514793	Eh
Dispersion correction	-0.024253769	Eh

Report data

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