Bioallethrin_CONF233_octanol

Title:	Bioallethrin_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453966
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_CONF233_octanol
O	-0.137847	0.264884	1.171609
O	0.194741	-0.126343	-1.004960
O	-3.717448	2.155583	-1.321818
C	2.656857	-1.709761	0.224229
C	3.111332	-0.465752	-0.460639
C	1.994585	-0.376500	0.555491
C	3.503060	-2.292488	1.329855
C	1.915532	-2.755664	-0.571002
C	4.433528	0.149272	-0.170249
C	0.618993	-0.074342	0.124937
C	4.670240	1.458570	-0.058017
C	-1.521737	0.555635	0.983468
C	3.610568	2.506185	-0.204478
C	6.044282	1.979594	0.233752
C	-1.850403	1.817818	0.193356
C	-2.310760	-0.542669	0.317877
C	-3.192078	-0.047350	-0.564469
C	-3.027136	1.405943	-0.662637
C	-2.132391	-1.959710	0.718183
C	-4.239998	-0.779400	-1.329573
C	-5.579152	-0.831547	-0.652652
C	-5.863226	-0.403211	0.570980
H	2.774227	-0.374628	-1.491250
H	2.257569	0.027140	1.526996
H	2.886998	-2.879011	2.014234
H	4.267031	-2.958731	0.923104
H	4.009572	-1.527248	1.918316
H	1.215554	-3.308445	0.059511
H	1.361046	-2.343205	-1.411474
H	2.626718	-3.478044	-0.977485
H	5.270880	-0.535559	-0.064414
H	-1.886935	0.653314	2.009003
H	2.643846	2.104883	-0.502852
H	3.906598	3.247511	-0.951262
H	3.472909	3.053516	0.732188
H	6.398213	2.630656	-0.570031
H	6.771350	1.177588	0.361615
H	6.047409	2.585382	1.143864
H	-1.030347	2.138400	-0.452230
H	-2.107090	2.664290	0.831033
H	-3.009794	-2.560723	0.487794
H	-1.283722	-2.403657	0.192368
H	-1.926786	-2.047444	1.785287
H	-3.914363	-1.802323	-1.539906
H	-4.368487	-0.314679	-2.311902
H	-6.370051	-1.276972	-1.248766
H	-6.863727	-0.498906	0.973304
H	-5.122384	0.046104	1.221902

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	C12	1.426564
O1	C10	1.335441
O2	C10	1.208040
O3	C18	1.213676
C4	C7	1.509317
C4	C6	1.525098
C4	C5	1.491023
C4	C8	1.508598
C5	H23	1.088165
C5	C6	1.512485
C5	C9	1.486870
C6	H24	1.084393
C6	C10	1.472729
C7	H27	1.090153
C7	H26	1.092235
C7	H25	1.091749
C8	H28	1.092283
C8	H30	1.092175
C8	H29	1.088104
C9	C11	1.335249
C9	H31	1.086901
C11	C14	1.498194
C11	C13	1.497282
C12	C15	1.524928
C12	H32	1.092993
C12	C16	1.507263
C13	H34	1.093108
C13	H33	1.088403
C13	H35	1.093556
C14	H38	1.093294
C14	H37	1.090041
C14	H36	1.093259
C15	H40	1.090429
C15	C18	1.512305
C15	H39	1.091809
C16	C19	1.483262
C16	C17	1.341863
C17	C18	1.465914
C17	C20	1.489771
C19	H41	1.088178
C19	H43	1.090267
C19	H42	1.092616
C20	H44	1.093915
C20	C21	1.501424
C20	H45	1.094278
C21	H46	1.085945
C21	C22	1.327194
C22	H47	1.082601
C22	H48	1.083711

Solvation input


CPCM Dielectric	-0.03103510Eh
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	-965.42500914	Eh
Nuclear Repulsion	1832.84758912	Eh
Electronic Energy	-2798.27259826	Eh
One Electron Energy	-4952.19427641	Eh
Two Electron Energy	2153.92167815	Eh
Potential Energy	-1926.42607557	Eh
Kinetic Energy	961.00106643	Eh
Virial Ratio	2.00460347
Dispersion correction	-0.024561329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.36336	-15.79221	1.57116
y	-7.47354	5.99488	-1.47866
z	4.90639	-3.02283	1.88356
μ [Debye]			7.27983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42500914	Eh
Final Single Point Energy	-965.44957047
CPCM Dielectric	-0.0310351	Eh
Nuclear Repulsion	1832.84758912	Eh
Dispersion correction	-0.024561329	Eh

Report data

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