Bioallethrin_CONF13_octanol

Title:	Bioallethrin_CONF13_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453933
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_CONF13_octanol
O	-0.414666	0.057619	0.965246
O	0.566470	-1.835053	0.275549
O	-4.906888	1.052047	1.355190
C	3.022396	-0.633480	1.831927
C	3.189143	-0.413337	0.360398
C	1.893999	0.004575	1.038627
C	3.726968	0.274163	2.811613
C	2.903247	-2.051230	2.335298
C	4.066360	0.625482	-0.212054
C	0.647661	-0.712170	0.714124
C	4.833457	0.505964	-1.301235
C	-1.730918	-0.438827	0.703333
C	4.947988	-0.730979	-2.139001
C	5.660035	1.659927	-1.785910
C	-2.707978	0.096228	1.740314
C	-2.242388	0.077836	-0.619998
C	-3.432056	0.685774	-0.487484
C	-3.840131	0.670485	0.922010
C	-1.483894	-0.159953	-1.871123
C	-4.309064	1.247836	-1.561981
C	-5.220146	0.194015	-2.119449
C	-5.243769	-0.181387	-3.392047
H	3.092733	-1.319697	-0.227073
H	1.766001	1.067621	1.210671
H	3.736346	1.317656	2.499078
H	3.239162	0.231552	3.787404
H	4.763572	-0.041404	2.947654
H	3.892094	-2.423916	2.610246
H	2.276563	-2.099642	3.228486
H	2.492546	-2.737921	1.598710
H	4.069275	1.583535	0.299644
H	-1.721148	-1.531119	0.693601
H	4.543094	-0.556782	-3.140122
H	4.436829	-1.597116	-1.723161
H	5.997662	-1.003866	-2.276292
H	5.528075	2.551134	-1.172266
H	5.402917	1.920954	-2.816335
H	6.724153	1.408579	-1.790113
H	-2.259092	0.894194	2.337051
H	-3.065373	-0.667656	2.431219
H	-0.493447	0.298999	-1.827131
H	-1.328427	-1.230000	-2.025446
H	-1.996468	0.236960	-2.745038
H	-3.706315	1.681603	-2.361672
H	-4.907568	2.060943	-1.140765
H	-5.889952	-0.282414	-1.409107
H	-5.921863	-0.949980	-3.741112
H	-4.595230	0.269423	-4.134964

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	1.335731
O1	C12	1.430935
O2	C10	1.208224
O3	C18	1.212932
C4	C5	1.497219
C4	C8	1.509170
C4	C7	1.509974
C4	C6	1.519776
C5	H23	1.084392
C5	C9	1.475248
C5	C6	1.520540
C6	H24	1.084458
C6	C10	1.473901
C7	H27	1.092079
C7	H25	1.089332
C7	H26	1.091759
C8	H28	1.091929
C8	H29	1.092182
C8	H30	1.087558
C9	H31	1.086144
C9	C11	1.337549
C11	C14	1.499924
C11	C13	1.498331
C12	C15	1.521926
C12	H32	1.092379
C12	C16	1.509883
C13	H33	1.093859
C13	H35	1.093221
C13	H34	1.088301
C14	H36	1.090056
C14	H38	1.093408
C14	H37	1.093627
C15	C18	1.510352
C15	H39	1.092860
C15	H40	1.090229
C16	C19	1.482286
C16	C17	1.342557
C17	C20	1.496529
C17	C18	1.467458
C19	H42	1.092239
C19	H41	1.092501
C19	H43	1.088117
C20	H45	1.093971
C20	H44	1.091314
C20	C21	1.500460
C21	H46	1.086375
C21	C22	1.327023
C22	H47	1.082771
C22	H48	1.084324

Solvation input


CPCM Dielectric	-0.02813530Eh
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	-965.42991391	Eh
Nuclear Repulsion	1772.03056403	Eh
Electronic Energy	-2737.46047794	Eh
One Electron Energy	-4830.15031311	Eh
Two Electron Energy	2092.68983518	Eh
Potential Energy	-1926.41240523	Eh
Kinetic Energy	960.98249132	Eh
Virial Ratio	2.00462800
Dispersion correction	-0.021768926	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.87406	-21.83082	2.04324
y	-0.55942	0.75793	0.19851
z	-7.98793	7.37520	-0.61274
μ [Debye]			5.44544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42991391	Eh
Final Single Point Energy	-965.45168284
CPCM Dielectric	-0.0281353	Eh
Nuclear Repulsion	1772.03056403	Eh
Dispersion correction	-0.021768926	Eh

Report data

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