Bioallethrin_S_CONF123_octanol

Title:	Bioallethrin_S_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454158
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_CONF123_octanol
O	-0.350250	-0.044569	-0.946658
O	0.630317	1.960989	-1.138055
O	-4.821341	-1.140862	-0.791147
C	3.071977	0.210837	-2.090325
C	3.259080	0.641444	-0.677866
C	1.955703	-0.030044	-1.082967
C	2.921496	1.261806	-3.162436
C	3.766118	-1.037325	-2.579886
C	4.183784	-0.037223	0.265058
C	0.711741	0.756966	-1.068172
C	4.070155	0.003301	1.595471
C	-1.661410	0.521679	-0.872011
C	5.063184	-0.675871	2.487365
C	2.959350	0.714183	2.304306
C	-2.661033	-0.374685	-1.587938
C	-2.135937	0.570629	0.559419
C	-3.339083	-0.007218	0.701993
C	-3.764931	-0.585154	-0.579032
C	-1.314829	1.222247	1.607432
C	-4.165748	-0.150426	1.938754
C	-3.841926	-1.435280	2.642409
C	-4.681352	-2.452202	2.789377
H	3.152641	1.712446	-0.523723
H	1.836379	-1.063893	-0.779543
H	2.517764	2.200376	-2.789684
H	3.898150	1.480007	-3.599629
H	2.273771	0.910977	-3.968471
H	3.243699	-1.450166	-3.445022
H	4.788895	-0.813106	-2.890671
H	3.812817	-1.819925	-1.822389
H	5.020430	-0.580839	-0.164541
H	-1.655212	1.529148	-1.294134
H	5.541636	0.040322	3.160963
H	4.574776	-1.417774	3.125052
H	5.846898	-1.181229	1.922876
H	3.355653	1.491214	2.963684
H	2.245855	1.185128	1.629763
H	2.407699	0.021984	2.946228
H	-2.219232	-1.342299	-1.838939
H	-3.046367	0.056966	-2.512161
H	-0.399082	0.653275	1.787877
H	-1.843536	1.300751	2.555616
H	-1.008489	2.223936	1.300749
H	-3.980856	0.692621	2.609178
H	-5.225948	-0.123182	1.677603
H	-2.831975	-1.515919	3.034794
H	-4.383085	-3.359000	3.300368
H	-5.694790	-2.418247	2.406361

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	1.336057
O1	C12	1.430157
O2	C10	1.208795
O3	C18	1.212356
C4	C5	1.488446
C4	C7	1.508841
C4	C8	1.509772
C4	C6	1.522781
C5	H23	1.087260
C5	C6	1.521116
C5	C9	1.484847
C6	H24	1.084042
C6	C10	1.472089
C7	H26	1.092063
C7	H25	1.087592
C7	H27	1.091935
C8	H29	1.092215
C8	H30	1.090158
C8	H28	1.091705
C9	H31	1.086301
C9	C11	1.335871
C11	C13	1.497617
C11	C14	1.497227
C12	C16	1.508829
C12	H32	1.092346
C12	C15	1.521600
C13	H34	1.093438
C13	H35	1.090065
C13	H33	1.093427
C14	H38	1.093399
C14	H37	1.088978
C14	H36	1.093441
C15	H39	1.092917
C15	C18	1.510225
C15	H40	1.090410
C16	C17	1.342310
C16	C19	1.482281
C17	C20	1.494477
C17	C18	1.468462
C19	H43	1.091458
C19	H41	1.093107
C19	H42	1.088461
C20	C21	1.500280
C20	H45	1.092230
C20	H44	1.092878
C21	H46	1.086494
C21	C22	1.326788
C22	H47	1.082755
C22	H48	1.083933

Solvation input


CPCM Dielectric	-0.02866324Eh
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	-965.42825789	Eh
Nuclear Repulsion	1804.11858270	Eh
Electronic Energy	-2769.54684058	Eh
One Electron Energy	-4894.28038186	Eh
Two Electron Energy	2124.73354127	Eh
Potential Energy	-1926.42797584	Eh
Kinetic Energy	960.99971795	Eh
Virial Ratio	2.00460826
Dispersion correction	-0.023142936	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.58063	-18.63589	1.94474
y	-1.49395	1.68360	0.18964
z	8.11090	-7.31818	0.79273
μ [Debye]			5.35976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42825789	Eh
Final Single Point Energy	-965.45140083
CPCM Dielectric	-0.02866324	Eh
Nuclear Repulsion	1804.1185827	Eh
Dispersion correction	-0.023142936	Eh

Report data

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