Bioallethrin_CONF193_octanol

Title:	Bioallethrin_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453950
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_CONF193_octanol
O	-0.216732	-0.062617	0.853621
O	0.666427	-2.045219	0.294942
O	-4.698330	1.115453	0.978864
C	3.099977	-0.929026	1.966083
C	3.374005	-0.844542	0.504846
C	2.080029	-0.267970	1.046380
C	3.823743	0.012851	2.897941
C	2.812462	-2.273398	2.587535
C	4.413427	0.056550	-0.058369
C	0.803401	-0.911799	0.692022
C	4.289257	0.752898	-1.190938
C	-1.544104	-0.484864	0.533028
C	3.052829	0.731709	-2.037162
C	5.392284	1.632630	-1.694643
C	-2.544646	0.124315	1.504123
C	-1.958238	0.025206	-0.826658
C	-3.141263	0.658285	-0.775360
C	-3.622533	0.693790	0.611655
C	-1.126712	-0.253493	-2.022100
C	-3.966926	1.204800	-1.896279
C	-4.985035	0.191094	-2.332897
C	-6.294183	0.304737	-2.150370
H	3.237037	-1.781927	-0.030270
H	2.029210	0.812215	1.125111
H	3.255585	0.155907	3.819106
H	4.798716	-0.395033	3.173795
H	3.988716	0.996296	2.457329
H	3.741647	-2.712088	2.957127
H	2.135517	-2.176832	3.438826
H	2.375379	-2.983791	1.889233
H	5.347534	0.125772	0.492826
H	-1.599267	-1.575767	0.544692
H	3.307492	0.573487	-3.087952
H	2.533195	1.692975	-1.987220
H	2.347225	-0.044998	-1.747760
H	5.738655	1.305577	-2.678594
H	6.250498	1.644323	-1.022704
H	5.046136	2.662512	-1.817571
H	-2.094627	0.939633	2.076255
H	-2.951917	-0.592786	2.216662
H	-0.127458	0.176116	-1.917124
H	-0.994023	-1.329714	-2.152951
H	-1.566350	0.147148	-2.933335
H	-3.325711	1.470700	-2.739594
H	-4.464854	2.121602	-1.573577
H	-4.586082	-0.700181	-2.809200
H	-6.976603	-0.468863	-2.479517
H	-6.735051	1.173019	-1.674490

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	1.429332
O1	C10	1.337122
O2	C10	1.208749
O3	C18	1.212428
C4	C8	1.508709
C4	C7	1.509745
C4	C5	1.489108
C4	C6	1.524186
C5	C9	1.486464
C5	H23	1.088026
C5	C6	1.516598
C6	H24	1.084242
C6	C10	1.473046
C7	H26	1.092262
C7	H27	1.090192
C7	H25	1.091702
C8	H28	1.091985
C8	H29	1.091914
C8	H30	1.087808
C9	C11	1.335302
C9	H31	1.086813
C11	C14	1.498104
C11	C13	1.498432
C12	H32	1.092359
C12	C15	1.521581
C12	C16	1.510107
C13	H33	1.092725
C13	H34	1.093867
C13	H35	1.088533
C14	H37	1.090032
C14	H38	1.093429
C14	H36	1.093205
C15	H40	1.089869
C15	C18	1.510841
C15	H39	1.092976
C16	C19	1.482629
C16	C17	1.342747
C17	C18	1.468568
C17	C20	1.495613
C19	H43	1.088184
C19	H42	1.092236
C19	H41	1.092745
C20	H44	1.092264
C20	C21	1.501593
C20	H45	1.092060
C21	C22	1.326687
C21	H46	1.086462
C22	H48	1.083854
C22	H47	1.082817

Solvation input


CPCM Dielectric	-0.02891427Eh
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	-965.42798842	Eh
Nuclear Repulsion	1800.81036650	Eh
Electronic Energy	-2766.23835491	Eh
One Electron Energy	-4887.68638496	Eh
Two Electron Energy	2121.44803005	Eh
Potential Energy	-1926.41604275	Eh
Kinetic Energy	960.98805433	Eh
Virial Ratio	2.00462018
Dispersion correction	-0.023413005	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.33187	-17.26732	2.06455
y	1.91531	-1.62302	0.29229
z	-5.69070	5.00666	-0.68404
μ [Debye]			5.57791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42798842	Eh
Final Single Point Energy	-965.45140142
CPCM Dielectric	-0.02891427	Eh
Nuclear Repulsion	1800.8103665	Eh
Dispersion correction	-0.023413005	Eh

Report data

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