Allethrin_CONF95_octanol

Title:	Allethrin_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453382
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF95_octanol
O	0.268231	0.446582	-0.290180
O	-0.761411	-0.195697	1.594020
O	4.585934	2.047468	-0.788043
C	-2.753699	-1.429628	-0.519332
C	-3.354616	-0.213573	0.120012
C	-1.961071	-0.133284	-0.476557
C	-2.376850	-2.591803	0.366802
C	-3.217100	-1.866568	-1.887932
C	-4.459056	0.548832	-0.491786
C	-0.791277	0.024285	0.406564
C	-5.495972	1.073247	0.169245
C	1.513178	0.665728	0.377956
C	-6.586783	1.799974	-0.557232
C	-5.674766	0.960275	1.659509
C	2.230720	1.864144	-0.225068
C	2.449769	-0.499539	0.164282
C	3.645716	-0.092532	-0.290368
C	3.633569	1.364237	-0.478041
C	2.029086	-1.878342	0.510513
C	4.888284	-0.892780	-0.519119
C	5.765363	-0.841974	0.699640
C	6.925975	-0.203187	0.770306
H	-3.366155	-0.253139	1.204292
H	-1.872816	0.372934	-1.431593
H	-1.520810	-3.135790	-0.038523
H	-2.138402	-2.298499	1.386858
H	-3.212155	-3.293242	0.419041
H	-4.139323	-2.446679	-1.814054
H	-3.402933	-1.032840	-2.563784
H	-2.464596	-2.503239	-2.357420
H	-4.420408	0.682413	-1.568746
H	1.340564	0.805093	1.447823
H	-6.669060	2.833958	-0.211043
H	-6.427638	1.817168	-1.635602
H	-7.559001	1.335886	-0.368361
H	-6.411591	1.678382	2.021031
H	-6.033301	-0.031187	1.947587
H	-4.751330	1.140808	2.210997
H	2.226779	2.744190	0.418032
H	1.783588	2.151193	-1.180385
H	1.152336	-2.179998	-0.067572
H	1.746868	-1.938850	1.563883
H	2.814499	-2.609060	0.327968
H	4.631323	-1.929668	-0.748158
H	5.425502	-0.498424	-1.384629
H	5.379775	-1.354981	1.576363
H	7.505522	-0.190139	1.684921
H	7.341787	0.328306	-0.077837

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	1.336542
O1	C12	1.429798
O2	C10	1.208030
O3	C18	1.212396
C4	C6	1.520065
C4	C8	1.509544
C4	C7	1.509271
C4	C5	1.499551
C5	H23	1.085063
C5	C6	1.517995
C5	C9	1.474905
C6	C10	1.474160
C6	H24	1.084500
C7	H25	1.092252
C7	H27	1.092007
C7	H26	1.087841
C8	H29	1.089226
C8	H28	1.092008
C8	H30	1.091802
C9	H31	1.085901
C9	C11	1.336850
C11	C14	1.505197
C11	C13	1.498589
C12	C15	1.521416
C12	H32	1.092627
C12	C16	1.510201
C13	H35	1.093736
C13	H34	1.090186
C13	H33	1.093499
C14	H37	1.092947
C14	H38	1.090626
C14	H36	1.090544
C15	H39	1.089988
C15	C18	1.510592
C15	H40	1.093140
C16	C19	1.482548
C16	C17	1.342628
C17	C18	1.468858
C17	C20	1.495560
C19	H43	1.088184
C19	H42	1.092198
C19	H41	1.092643
C20	H44	1.092531
C20	H45	1.092349
C20	C21	1.502406
C21	H46	1.086507
C21	C22	1.326674
C22	H48	1.083850
C22	H47	1.082851

Solvation input


CPCM Dielectric	-0.02978354Eh
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	-965.42878608	Eh
Nuclear Repulsion	1769.54999622	Eh
Electronic Energy	-2734.97878229	Eh
One Electron Energy	-4825.27723037	Eh
Two Electron Energy	2090.29844807	Eh
Potential Energy	-1926.40810194	Eh
Kinetic Energy	960.97931586	Eh
Virial Ratio	2.00463014
Dispersion correction	-0.022233888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.48654	19.67452	-1.81202
y	-9.06435	7.69006	-1.37429
z	0.18754	-0.47369	-0.28615
μ [Debye]			5.82619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42878608	Eh
Final Single Point Energy	-965.45101996
CPCM Dielectric	-0.02978354	Eh
Nuclear Repulsion	1769.54999622	Eh
Dispersion correction	-0.022233888	Eh

Report data

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