Allethrin_RS_CONF209_octanol

Title:	Allethrin_RS_CONF209_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453730
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_RS_CONF209_octanol
O	-0.084324	0.913104	0.654319
O	1.102441	1.969701	-0.910085
O	-3.257082	-1.177827	-1.763735
C	3.654947	1.083614	0.589382
C	3.118806	-0.241127	0.156622
C	2.205344	0.773303	0.863932
C	4.086020	2.117903	-0.422220
C	4.530454	1.084615	1.822156
C	2.901771	-0.598895	-1.267288
C	1.065483	1.307782	0.098833
C	2.068457	-1.558185	-1.681306
C	-1.301796	1.258508	-0.015325
C	1.222909	-2.369423	-0.746511
C	1.933872	-1.905646	-3.131640
C	-1.532474	0.460114	-1.293360
C	-2.417811	0.847963	0.910367
C	-3.237702	-0.049640	0.343562
C	-2.755814	-0.376226	-1.004316
C	-2.505881	1.421625	2.273922
C	-4.424536	-0.717364	0.944100
C	-4.095193	-1.925268	1.773510
C	-2.882844	-2.362131	2.090863
H	3.373271	-1.078715	0.800448
H	1.958772	0.517574	1.888360
H	3.973198	3.123630	-0.014160
H	5.144258	1.976560	-0.651193
H	3.542300	2.082577	-1.360935
H	4.509075	2.058097	2.316105
H	4.213081	0.336905	2.550535
H	5.567435	0.868963	1.557358
H	3.481582	-0.062287	-2.011993
H	-1.327775	2.337919	-0.189759
H	1.100803	-1.908963	0.232534
H	1.659354	-3.359907	-0.592071
H	0.227260	-2.535257	-1.162804
H	2.597871	-1.314059	-3.761946
H	0.908771	-1.745407	-3.476806
H	2.155367	-2.962189	-3.305765
H	-0.690898	-0.185567	-1.551257
H	-1.716915	1.102862	-2.155602
H	-3.397728	1.095294	2.804911
H	-1.638355	1.136108	2.871631
H	-2.509034	2.512629	2.231140
H	-5.118018	-1.017505	0.153459
H	-4.986788	-0.013147	1.565051
H	-4.960500	-2.467113	2.143426
H	-2.757815	-3.244688	2.704762
H	-1.974982	-1.873313	1.756837

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	1.336560
O1	C12	1.431770
O2	C10	1.207236
O3	C18	1.212663
C4	C6	1.507654
C4	C8	1.512033
C4	C7	1.509608
C4	C5	1.493207
C5	C9	1.484123
C5	H23	1.086655
C5	C6	1.537455
C6	C10	1.473203
C6	H24	1.084273
C7	H25	1.091205
C7	H26	1.091913
C7	H27	1.085387
C8	H29	1.091023
C8	H28	1.091838
C8	H30	1.091766
C9	H31	1.085686
C9	C11	1.336436
C11	C14	1.497435
C11	C13	1.498966
C12	C16	1.506965
C12	H32	1.093723
C12	C15	1.524473
C13	H34	1.093341
C13	H33	1.088789
C13	H35	1.091841
C14	H38	1.093464
C14	H36	1.090025
C14	H37	1.093457
C15	H40	1.091148
C15	H39	1.091634
C15	C18	1.509825
C16	C17	1.341335
C16	C19	1.481933
C17	C20	1.488313
C17	C18	1.468213
C19	H43	1.091847
C19	H42	1.091502
C19	H41	1.088041
C20	C21	1.501806
C20	H44	1.093670
C20	H45	1.094362
C21	C22	1.327159
C21	H46	1.085905
C22	H48	1.083850
C22	H47	1.082317

Solvation input


CPCM Dielectric	-0.02990866Eh
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	-965.42494849	Eh
Nuclear Repulsion	1879.96706740	Eh
Electronic Energy	-2845.39201588	Eh
One Electron Energy	-5046.52850636	Eh
Two Electron Energy	2201.13649048	Eh
Potential Energy	-1926.43162605	Eh
Kinetic Energy	961.00667757	Eh
Virial Ratio	2.00459754
Dispersion correction	-0.025848988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.69875	-12.25572	0.44304
y	-4.43921	5.00737	0.56816
z	4.92040	-2.81209	2.10831
μ [Debye]			5.66316

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42494849	Eh
Final Single Point Energy	-965.45079748
CPCM Dielectric	-0.02990866	Eh
Nuclear Repulsion	1879.9670674	Eh
Dispersion correction	-0.025848988	Eh

Report data

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