Bioallethrin_CONF143_octanol

Title:	Bioallethrin_CONF143_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453937
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_CONF143_octanol
O	-0.452380	0.070612	0.985332
O	0.576452	-1.917487	1.078142
O	-4.926194	1.110639	0.798757
C	3.032481	-0.213048	2.011811
C	3.143876	-0.475206	0.545559
C	1.852086	0.108034	1.112146
C	3.718273	0.988362	2.619070
C	2.993866	-1.394077	2.951025
C	3.981881	0.327487	-0.365330
C	0.628698	-0.710219	1.065230
C	4.364482	-0.023894	-1.597836
C	-1.750230	-0.522379	0.881175
C	3.970191	-1.294654	-2.287438
C	5.252137	0.870687	-2.409585
C	-2.772647	0.338600	1.608146
C	-2.208247	-0.545194	-0.557735
C	-3.412749	0.029919	-0.702007
C	-3.862236	0.568812	0.588242
C	-1.372850	-1.178956	-1.606281
C	-4.234653	0.197304	-1.939107
C	-4.025672	1.559813	-2.533296
C	-4.953248	2.506147	-2.599977
H	3.052863	-1.524661	0.286792
H	1.690312	1.165674	0.937533
H	3.647285	1.882011	1.999847
H	3.267525	1.229210	3.583827
H	4.777012	0.783943	2.791384
H	4.004368	-1.605604	3.307057
H	2.377366	-1.181644	3.826997
H	2.618239	-2.302448	2.486159
H	4.320111	1.289227	0.008383
H	-1.727330	-1.539123	1.279869
H	4.846397	-1.919972	-2.479459
H	3.531284	-1.075320	-3.264392
H	3.248655	-1.893814	-1.734978
H	6.169045	0.351267	-2.701786
H	5.536830	1.773297	-1.868524
H	4.761903	1.174389	-3.338659
H	-2.346889	1.302137	1.898748
H	-3.168724	-0.128435	2.510368
H	-1.120542	-2.206046	-1.335038
H	-1.867578	-1.192210	-2.575654
H	-0.427703	-0.643412	-1.726792
H	-5.290688	0.053093	-1.699046
H	-3.966903	-0.568100	-2.671340
H	-3.027616	1.760008	-2.913371
H	-4.740571	3.473534	-3.037600
H	-5.960133	2.349327	-2.230226

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	1.335968
O1	C12	1.430700
O2	C10	1.208467
O3	C18	1.212394
C4	C5	1.493663
C4	C8	1.509451
C4	C6	1.518494
C4	C7	1.510781
C5	H23	1.084712
C5	C6	1.526405
C5	C9	1.475224
C6	H24	1.084095
C6	C10	1.472555
C7	H25	1.089534
C7	H27	1.091974
C7	H26	1.091759
C8	H28	1.092070
C8	H29	1.092029
C8	H30	1.087352
C9	C11	1.337506
C9	H31	1.085820
C11	C14	1.499047
C11	C13	1.498615
C12	C16	1.510219
C12	H32	1.092360
C12	C15	1.521548
C13	H34	1.093246
C13	H33	1.093449
C13	H35	1.088494
C14	H37	1.090184
C14	H36	1.093572
C14	H38	1.093500
C15	H39	1.092759
C15	C18	1.510101
C15	H40	1.090414
C16	C19	1.482900
C16	C17	1.342533
C17	C20	1.494644
C17	C18	1.468736
C19	H43	1.092993
C19	H41	1.091854
C19	H42	1.088400
C20	H44	1.092537
C20	C21	1.501054
C20	H45	1.092565
C21	H46	1.086578
C21	C22	1.326798
C22	H47	1.082859
C22	H48	1.084032

Solvation input


CPCM Dielectric	-0.02929940Eh
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	-965.42942119	Eh
Nuclear Repulsion	1786.10696674	Eh
Electronic Energy	-2751.53638793	Eh
One Electron Energy	-4858.39562359	Eh
Two Electron Energy	2106.85923566	Eh
Potential Energy	-1926.42076503	Eh
Kinetic Energy	960.99134384	Eh
Virial Ratio	2.00461823
Dispersion correction	-0.021998075	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.65632	-20.63546	2.02086
y	0.52768	-0.76651	-0.23883
z	-7.95564	7.23714	-0.71851
μ [Debye]			5.48531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42942119	Eh
Final Single Point Energy	-965.45141927
CPCM Dielectric	-0.0292994	Eh
Nuclear Repulsion	1786.10696674	Eh
Dispersion correction	-0.021998075	Eh

Report data

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