Bioallethrin_CONF228_octanol

Title:	Bioallethrin_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453964
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_CONF228_octanol
O	-0.430788	0.104948	0.300059
O	0.715014	2.021717	0.330325
O	-4.568915	1.181202	-1.300152
C	2.751351	0.378110	-1.398936
C	3.229089	0.375274	0.021510
C	1.799880	-0.026393	-0.285166
C	3.186606	-0.732308	-2.324592
C	2.596877	1.702979	-2.103766
C	4.150489	-0.656620	0.546226
C	0.679053	0.828602	0.141906
C	5.359000	-0.445785	1.076727
C	-1.625575	0.785762	0.695653
C	6.004506	0.899255	1.212664
C	6.184361	-1.590198	1.584322
C	-2.317970	1.510818	-0.452581
C	-2.600424	-0.271277	1.143998
C	-3.762364	-0.196368	0.477323
C	-3.684695	0.868569	-0.532144
C	-2.216829	-1.225843	2.211828
C	-4.978880	-1.053952	0.612885
C	-4.948968	-2.172313	-0.388214
C	-5.798182	-2.307001	-1.398900
H	3.328919	1.365352	0.455452
H	1.589673	-1.089442	-0.235574
H	4.181956	-0.526559	-2.724174
H	3.221070	-1.705017	-1.835284
H	2.502613	-0.815199	-3.171550
H	3.513570	1.929114	-2.652385
H	1.782237	1.671324	-2.830259
H	2.412323	2.533422	-1.426317
H	3.796432	-1.682334	0.490280
H	-1.401872	1.458960	1.528013
H	5.419141	1.712199	0.787186
H	6.979726	0.904169	0.719227
H	6.191919	1.136355	2.263065
H	5.660224	-2.542967	1.508351
H	6.461600	-1.441491	2.631506
H	7.121440	-1.676553	1.027441
H	-1.793319	1.378690	-1.401896
H	-2.411286	2.584308	-0.282012
H	-1.707030	-0.712651	3.029425
H	-3.074779	-1.758052	2.619052
H	-1.519033	-1.973132	1.826355
H	-5.876099	-0.447739	0.468250
H	-5.031310	-1.468933	1.622479
H	-4.152331	-2.899203	-0.257715
H	-5.718668	-3.131465	-2.095544
H	-6.600923	-1.599127	-1.571090

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	1.334329
O1	C12	1.430915
O2	C10	1.208436
O3	C18	1.212197
C4	C6	1.519672
C4	C5	1.498636
C4	C8	1.508617
C4	C7	1.509740
C5	C6	1.515924
C5	H23	1.085599
C5	C9	1.479564
C6	H24	1.084767
C6	C10	1.472977
C7	H26	1.089391
C7	H27	1.091813
C7	H25	1.092117
C8	H28	1.091992
C8	H30	1.087489
C8	H29	1.091986
C9	C11	1.336556
C9	H31	1.086543
C11	C14	1.499518
C11	C13	1.498095
C12	C16	1.506212
C12	H32	1.093646
C12	C15	1.524322
C13	H35	1.093015
C13	H34	1.092958
C13	H33	1.088376
C14	H37	1.093421
C14	H38	1.093476
C14	H36	1.090073
C15	H40	1.090955
C15	H39	1.092664
C15	C18	1.512201
C16	C17	1.341705
C16	C19	1.482768
C17	C18	1.469404
C17	C20	1.494570
C19	H41	1.091662
C19	H43	1.092680
C19	H42	1.088649
C20	H45	1.092812
C20	C21	1.501275
C20	H44	1.092436
C21	H46	1.086292
C21	C22	1.326948
C22	H47	1.082301
C22	H48	1.084033

Solvation input


CPCM Dielectric	-0.03065767Eh
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	-965.43049606	Eh
Nuclear Repulsion	1768.06473035	Eh
Electronic Energy	-2733.49522641	Eh
One Electron Energy	-4822.45246790	Eh
Two Electron Energy	2088.95724148	Eh
Potential Energy	-1926.42296173	Eh
Kinetic Energy	960.99246567	Eh
Virial Ratio	2.00461817
Dispersion correction	-0.021699475	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.89862	-21.21361	1.68502
y	-8.53257	7.00840	-1.52416
z	0.46174	0.83759	1.29933
μ [Debye]			6.65282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43049606	Eh
Final Single Point Energy	-965.45219553
CPCM Dielectric	-0.03065767	Eh
Nuclear Repulsion	1768.06473035	Eh
Dispersion correction	-0.021699475	Eh

Report data

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