Bioallethrin_S_CONF354_octanol

Title:	Bioallethrin_S_CONF354_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454211
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_CONF354_octanol
O	0.076624	-0.098593	-0.283028
O	0.404625	0.395494	-2.440464
O	-3.570851	-2.048189	1.762805
C	2.544143	1.755500	0.131252
C	2.852155	0.317085	0.373019
C	2.186866	0.723631	-0.929927
C	1.467358	2.419945	0.955354
C	3.657842	2.699968	-0.252939
C	4.232324	-0.232913	0.358392
C	0.814178	0.337584	-1.304050
C	4.530990	-1.507643	0.093086
C	-1.255517	-0.568113	-0.514008
C	5.941660	-2.008722	0.141441
C	3.498383	-2.536130	-0.252111
C	-1.568021	-1.718156	0.431965
C	-2.275339	0.495839	-0.187231
C	-3.191623	0.051786	0.687464
C	-2.884529	-1.333098	1.064513
C	-2.240302	1.816355	-0.859358
C	-4.399634	0.757922	1.198190
C	-5.628368	0.579262	0.353885
C	-5.703363	-0.048918	-0.812522
H	2.180711	-0.167982	1.076193
H	2.832875	0.749982	-1.800549
H	1.921409	2.922825	1.811318
H	0.938012	3.180001	0.377215
H	0.733223	1.720671	1.349338
H	4.167864	3.079545	0.635136
H	4.406659	2.231924	-0.892123
H	3.258492	3.559925	-0.794234
H	5.040656	0.447905	0.610079
H	-1.362487	-0.872394	-1.557631
H	6.650006	-1.222011	0.400995
H	6.048209	-2.812202	0.875238
H	6.242018	-2.430431	-0.821211
H	2.507184	-2.117317	-0.416593
H	3.781840	-3.085704	-1.152460
H	3.412856	-3.280088	0.544498
H	-0.811109	-1.808489	1.215305
H	-1.635918	-2.683809	-0.069528
H	-2.290514	1.691927	-1.943202
H	-1.309752	2.347689	-0.647664
H	-3.066372	2.455579	-0.554576
H	-4.623473	0.410977	2.211612
H	-4.201247	1.828913	1.301914
H	-6.527086	1.026917	0.767233
H	-6.643928	-0.118836	-1.343627
H	-4.848450	-0.521152	-1.281362

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	1.332937
O1	C12	1.431223
O2	C10	1.209349
O3	C18	1.212438
C4	C5	1.490758
C4	C7	1.509999
C4	C6	1.522663
C4	C8	1.509950
C5	C6	1.518406
C5	C9	1.485792
C5	H23	1.086545
C6	C10	1.474202
C6	H24	1.084437
C7	H25	1.091662
C7	H26	1.091850
C7	H27	1.087732
C8	H30	1.091791
C8	H29	1.090114
C8	H28	1.092190
C9	C11	1.335861
C9	H31	1.086398
C11	C13	1.497801
C11	C14	1.497740
C12	H32	1.092327
C12	C15	1.521553
C12	C16	1.509574
C13	H33	1.089971
C13	H34	1.093339
C13	H35	1.093047
C14	H37	1.092249
C14	H36	1.088547
C14	H38	1.093332
C15	H40	1.090225
C15	C18	1.510490
C15	H39	1.093022
C16	C19	1.482142
C16	C17	1.342330
C17	C18	1.467779
C17	C20	1.489550
C19	H42	1.092270
C19	H43	1.088068
C19	H41	1.092118
C20	C21	1.501518
C20	H45	1.094138
C20	H44	1.094303
C21	H46	1.085793
C21	C22	1.326929
C22	H47	1.082416
C22	H48	1.083371

Solvation input


CPCM Dielectric	-0.03034620Eh
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	-965.42576864	Eh
Nuclear Repulsion	1827.09154951	Eh
Electronic Energy	-2792.51731815	Eh
One Electron Energy	-4939.98339904	Eh
Two Electron Energy	2147.46608089	Eh
Potential Energy	-1926.41893879	Eh
Kinetic Energy	960.99317016	Eh
Virial Ratio	2.00461252
Dispersion correction	-0.024528096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.83972	-14.48853	1.35119
y	5.89407	-4.66150	1.23256
z	0.48674	-0.34763	0.13910
μ [Debye]			4.66215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42576864	Eh
Final Single Point Energy	-965.45029673
CPCM Dielectric	-0.0303462	Eh
Nuclear Repulsion	1827.09154951	Eh
Dispersion correction	-0.024528096	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License