Allethrin_RR_CONF55_octanol

Title:	Allethrin_RR_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453542
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_RR_CONF55_octanol
O	-0.313851	-0.519914	0.026520
O	0.844957	0.128514	-1.780889
O	-4.362071	-2.761434	0.130752
C	2.583718	1.565707	0.406893
C	3.278705	0.331200	-0.079599
C	1.836833	0.241858	0.391929
C	2.903584	2.120873	1.774486
C	2.251166	2.645183	-0.594362
C	4.332224	-0.354103	0.692238
C	0.771481	-0.038557	-0.586744
C	5.419881	-0.957702	0.200358
C	-1.467974	-0.878390	-0.741232
C	6.410325	-1.611297	1.117520
C	5.777075	-1.039681	-1.253122
C	-2.035035	-2.209879	-0.276453
C	-2.567740	0.125529	-0.508708
C	-3.713912	-0.471744	-0.125169
C	-3.502612	-1.929024	-0.061886
C	-2.318240	1.564220	-0.765154
C	-5.023832	0.100977	0.154643
C	-5.248526	1.278719	0.741408
C	-6.602571	1.832714	1.019535
H	3.384615	0.288554	-1.158063
H	1.676210	-0.198737	1.369740
H	3.820382	2.713336	1.742263
H	2.099541	2.776299	2.115029
H	3.033663	1.348528	2.531477
H	2.142655	2.274402	-1.611073
H	1.328079	3.162266	-0.322941
H	3.050248	3.389343	-0.604575
H	4.198756	-0.369023	1.769979
H	-1.212955	-0.903953	-1.802941
H	7.412401	-1.197924	0.973331
H	6.145462	-1.490528	2.168000
H	6.487759	-2.682436	0.911404
H	4.981386	-0.719900	-1.923941
H	6.655923	-0.424681	-1.468636
H	6.046037	-2.063640	-1.525264
H	-1.593451	-2.521871	0.673509
H	-1.883582	-3.019978	-0.990138
H	-1.649336	1.698500	-1.616574
H	-1.837339	2.038747	0.094324
H	-3.242177	2.107539	-0.961039
H	-5.875589	-0.517734	-0.115979
H	-4.408769	1.884421	1.068962
H	-6.736448	2.801152	0.531426
H	-7.395528	1.167969	0.676886
H	-6.741360	2.007069	2.089180

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	1.431764
O1	C10	1.336317
O2	C10	1.208012
O3	C18	1.211893
C4	C6	1.520078
C4	C7	1.510243
C4	C8	1.509427
C4	C5	1.497895
C5	C6	1.519643
C5	H23	1.084491
C5	C9	1.474881
C6	H24	1.084453
C6	C10	1.473570
C7	H25	1.092048
C7	H27	1.089253
C7	H26	1.091805
C8	H29	1.092307
C8	H30	1.091975
C8	H28	1.087637
C9	H31	1.086076
C9	C11	1.337638
C11	C14	1.498970
C11	C13	1.499784
C12	C16	1.507118
C12	H32	1.092206
C12	C15	1.520013
C13	H33	1.093537
C13	H35	1.093535
C13	H34	1.090067
C14	H37	1.094096
C14	H38	1.093112
C14	H36	1.088751
C15	H40	1.090204
C15	C18	1.509537
C15	H39	1.093052
C16	C19	1.482514
C16	C17	1.348164
C17	C18	1.473878
C17	C20	1.456775
C19	H42	1.093226
C19	H43	1.089599
C19	H41	1.091045
C20	H44	1.086982
C20	C21	1.334862
C21	C22	1.489195
C21	H45	1.085983
C22	H46	1.092724
C22	H48	1.092613
C22	H47	1.089989

Solvation input


CPCM Dielectric	-0.02812972Eh
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	-965.43655572	Eh
Nuclear Repulsion	1760.54477263	Eh
Electronic Energy	-2725.98132835	Eh
One Electron Energy	-4807.30912659	Eh
Two Electron Energy	2081.32779824	Eh
Potential Energy	-1926.42435626	Eh
Kinetic Energy	960.98780054	Eh
Virial Ratio	2.00462936
Dispersion correction	-0.021216434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.93964	-17.60648	1.33317
y	13.38766	-11.63168	1.75598
z	4.56602	-3.95289	0.61313
μ [Debye]			5.81662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43655572	Eh
Final Single Point Energy	-965.45777215
CPCM Dielectric	-0.02812972	Eh
Nuclear Repulsion	1760.54477263	Eh
Dispersion correction	-0.021216434	Eh

Report data

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