Allethrin_CONF135_octanol

Title:	Allethrin_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453305
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_CONF135_octanol
O	0.217646	0.286238	0.111910
O	-0.851651	-0.101448	2.043404
O	4.148050	2.593490	-0.617718
C	-2.652609	-1.911474	0.206161
C	-3.335400	-0.612840	0.458952
C	-1.904203	-0.608701	-0.045030
C	-2.289258	-2.791994	1.375998
C	-3.001080	-2.693567	-1.037236
C	-4.428410	-0.105173	-0.411510
C	-0.824914	-0.133207	0.835674
C	-4.603351	1.173152	-0.756011
C	1.361120	0.842929	0.764775
C	-5.744991	1.598505	-1.627974
C	-3.687489	2.276569	-0.323440
C	1.864662	2.062227	0.006304
C	2.507788	-0.134863	0.734436
C	3.625264	0.424885	0.245090
C	3.340212	1.799694	-0.183948
C	2.332015	-1.520938	1.228568
C	4.969809	-0.196446	0.086816
C	5.132963	-1.017239	-1.159959
C	4.194832	-1.291761	-2.057625
H	-3.424378	-0.353672	1.511939
H	-1.769700	-0.358439	-1.091238
H	-1.377929	-3.359697	1.175078
H	-2.143682	-2.239451	2.301447
H	-3.090229	-3.513151	1.551869
H	-2.177681	-3.353759	-1.317030
H	-3.879791	-3.319324	-0.865601
H	-3.212114	-2.051434	-1.892710
H	-5.146125	-0.839318	-0.768037
H	1.114614	1.089714	1.799938
H	-5.383657	2.107674	-2.525593
H	-6.360337	0.756083	-1.944177
H	-6.390688	2.312116	-1.109377
H	-3.135058	2.677941	-1.177943
H	-4.258830	3.110966	0.090920
H	-2.961414	1.968325	0.426677
H	1.692889	3.002626	0.530684
H	1.389430	2.142103	-0.974692
H	1.678867	-2.086131	0.558575
H	1.856074	-1.528659	2.211238
H	3.276884	-2.057207	1.296945
H	5.736226	0.584655	0.089284
H	5.202844	-0.827635	0.950260
H	6.131380	-1.418476	-1.306398
H	4.419759	-1.901844	-2.923208
H	3.180045	-0.920141	-1.978970

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	1.429570
O1	C10	1.336675
O2	C10	1.208443
O3	C18	1.212795
C4	C7	1.508595
C4	C5	1.488811
C4	C8	1.509681
C4	C6	1.523294
C5	C6	1.517346
C5	H23	1.088056
C5	C9	1.486641
C6	H24	1.084100
C6	C10	1.471937
C7	H26	1.087636
C7	H25	1.092326
C7	H27	1.092041
C8	H28	1.091844
C8	H30	1.090278
C8	H29	1.092320
C9	C11	1.335440
C9	H31	1.086828
C11	C14	1.497815
C11	C13	1.498194
C12	C16	1.507264
C12	H32	1.092351
C12	C15	1.521683
C13	H33	1.093405
C13	H35	1.093210
C13	H34	1.090096
C14	H38	1.088520
C14	H37	1.092860
C14	H36	1.093826
C15	C18	1.510751
C15	H40	1.092968
C15	H39	1.090335
C16	C17	1.342211
C16	C19	1.481981
C17	C18	1.468138
C17	C20	1.489599
C19	H43	1.088594
C19	H42	1.091888
C19	H41	1.093131
C20	H45	1.094642
C20	C21	1.501589
C20	H44	1.094313
C21	H46	1.085943
C21	C22	1.327123
C22	H47	1.082602
C22	H48	1.083550

Solvation input


CPCM Dielectric	-0.02817604Eh
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	-965.42830970	Eh
Nuclear Repulsion	1811.77550606	Eh
Electronic Energy	-2777.20381576	Eh
One Electron Energy	-4909.60975220	Eh
Two Electron Energy	2132.40593645	Eh
Potential Energy	-1926.42108565	Eh
Kinetic Energy	960.99277595	Eh
Virial Ratio	2.00461557
Dispersion correction	-0.023596347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.74621	16.53979	-1.20642
y	-9.68357	8.30479	-1.37878
z	-4.96328	4.87668	-0.08660
μ [Debye]			4.66195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4283097	Eh
Final Single Point Energy	-965.45190605
CPCM Dielectric	-0.02817604	Eh
Nuclear Repulsion	1811.77550606	Eh
Dispersion correction	-0.023596347	Eh

Report data

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