Bioallethrin_CONF274_octanol

Title:	Bioallethrin_CONF274_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453974
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_CONF274_octanol
O	-0.155573	0.387899	1.577390
O	-0.077898	-0.353184	-0.529958
O	-3.525796	2.235359	-1.143314
C	2.511871	-1.801978	0.562603
C	2.860756	-0.634751	-0.293449
C	1.876345	-0.446850	0.847490
C	3.500785	-2.272574	1.601499
C	1.685794	-2.922397	-0.019316
C	4.186729	0.033782	-0.248594
C	0.469238	-0.154658	0.529101
C	4.397849	1.318181	-0.549030
C	-1.515294	0.805372	1.442799
C	3.304132	2.263941	-0.939938
C	5.771290	1.915323	-0.511712
C	-1.753455	1.976493	0.494384
C	-2.458971	-0.276850	0.981247
C	-3.308418	0.175281	0.045830
C	-2.952349	1.549587	-0.323064
C	-2.408075	-1.628285	1.589613
C	-4.407035	-0.557874	-0.654599
C	-3.900522	-1.137343	-1.944043
C	-4.271138	-0.732992	-3.152076
H	2.381941	-0.638945	-1.269635
H	2.250741	0.053631	1.733385
H	4.059309	-1.452351	2.052491
H	2.987889	-2.802489	2.406376
H	4.222303	-2.964115	1.161376
H	1.018671	-2.595382	-0.813429
H	2.343730	-3.684304	-0.441608
H	1.082300	-3.404935	0.752191
H	5.040288	-0.580710	0.023974
H	-1.784181	1.081334	2.464963
H	2.320453	1.798350	-0.979077
H	3.503907	2.701131	-1.921818
H	3.249544	3.100788	-0.238233
H	6.528602	1.190176	-0.213653
H	5.814547	2.755037	0.187064
H	6.053013	2.314469	-1.489759
H	-0.907142	2.173073	-0.165778
H	-1.965483	2.906300	1.023455
H	-1.584313	-2.209602	1.166926
H	-2.237314	-1.573281	2.665770
H	-3.323109	-2.190992	1.412828
H	-5.239862	0.121087	-0.851106
H	-4.789606	-1.358033	-0.016312
H	-3.159722	-1.926286	-1.846088
H	-3.858404	-1.181669	-4.047048
H	-4.998753	0.057818	-3.294650

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	1.335540
O1	C12	1.428720
O2	C10	1.208460
O3	C18	1.213233
C4	C6	1.523623
C4	C7	1.509542
C4	C5	1.488947
C4	C8	1.508765
C5	C6	1.518589
C5	H23	1.087300
C5	C9	1.485649
C6	H24	1.084188
C6	C10	1.471971
C7	H25	1.090004
C7	H27	1.092028
C7	H26	1.091650
C8	H28	1.087478
C8	H29	1.091656
C8	H30	1.091912
C9	C11	1.335857
C9	H31	1.086488
C11	C14	1.498103
C11	C13	1.497828
C12	C15	1.525692
C12	H32	1.092371
C12	C16	1.508231
C13	H34	1.093222
C13	H33	1.089005
C13	H35	1.093473
C14	H37	1.093288
C14	H36	1.090045
C14	H38	1.093280
C15	H40	1.090602
C15	H39	1.091194
C15	C18	1.512553
C16	C19	1.482928
C16	C17	1.342009
C17	C18	1.466828
C17	C20	1.495017
C19	H42	1.091008
C19	H41	1.093242
C19	H43	1.088659
C20	H45	1.092715
C20	C21	1.501668
C20	H44	1.092339
C21	C22	1.326725
C21	H46	1.086651
C22	H47	1.082883
C22	H48	1.084035

Solvation input


CPCM Dielectric	-0.03132830Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42547883	Eh
Nuclear Repulsion	1843.85364915	Eh
Electronic Energy	-2809.27912797	Eh
One Electron Energy	-4974.56904505	Eh
Two Electron Energy	2165.28991708	Eh
Potential Energy	-1926.42685655	Eh
Kinetic Energy	961.00137772	Eh
Virial Ratio	2.00460364
Dispersion correction	-0.024207172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.60634	-16.17210	1.43424
y	-7.56635	6.46317	-1.10318
z	0.18746	2.08680	2.27427
μ [Debye]			7.38712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42547883	Eh
Final Single Point Energy	-965.449686
CPCM Dielectric	-0.0313283	Eh
Nuclear Repulsion	1843.85364915	Eh
Dispersion correction	-0.024207172	Eh

Report data

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