Prallethrin_RR_CONF53_octanol

Title:	Prallethrin_RR_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409850
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF53_octanol
O	0.371562	-1.129394	-0.179484
O	-0.621685	-0.722496	1.787300
O	4.914977	-1.486968	-1.035379
C	-3.188340	-1.751293	0.304496
C	-3.159359	-0.258263	0.291334
C	-1.938319	-1.041412	-0.185692
C	-3.203707	-2.458429	1.637867
C	-3.956780	-2.500260	-0.758847
C	-3.925699	0.570084	-0.659211
C	-0.698668	-0.950065	0.603105
C	-4.153398	1.883664	-0.547867
C	1.679302	-0.964375	0.370205
C	-4.982356	2.607669	-1.565999
C	-3.634161	2.749978	0.560052
C	2.656360	-1.941135	-0.267969
C	2.223516	0.404097	0.038177
C	3.448669	0.323562	-0.501352
C	3.837404	-1.083116	-0.655428
C	1.457561	1.630833	0.360857
C	4.354759	1.454823	-0.890146
C	4.829430	2.206572	0.265269
C	5.206431	2.819004	1.228147
H	-3.019012	0.178476	1.274222
H	-1.785778	-1.080004	-1.258298
H	-2.682072	-3.416152	1.581168
H	-4.236222	-2.666101	1.926245
H	-2.754719	-1.876634	2.439370
H	-3.600300	-3.529899	-0.826472
H	-3.858323	-2.060164	-1.750572
H	-5.020232	-2.535187	-0.513179
H	-4.341637	0.060602	-1.523086
H	1.649176	-1.091714	1.454743
H	2.234721	-2.388826	-1.171747
H	2.954454	-2.754460	0.393545
H	-4.401419	3.389840	-2.062329
H	-5.372371	1.939612	-2.334136
H	-5.832363	3.109114	-1.094884
H	-3.152669	3.641610	0.150859
H	-4.452818	3.107318	1.191051
H	-2.909003	2.255999	1.204194
H	1.975735	2.536237	0.051303
H	1.273796	1.694579	1.435846
H	0.479984	1.623500	-0.126832
H	5.212854	1.063974	-1.441831
H	3.838824	2.134742	-1.573405
H	5.544617	3.361825	2.082197

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	1.337908
O1	C12	1.428136
O2	C10	1.208318
O3	C18	1.211867
C4	C5	1.493369
C4	C7	1.509356
C4	C6	1.518805
C4	C8	1.510679
C5	C6	1.527028
C5	H23	1.084669
C5	C9	1.475456
C6	H24	1.084086
C6	C10	1.472168
C7	H26	1.091960
C7	H27	1.087420
C7	H25	1.092040
C8	H29	1.089448
C8	H30	1.092018
C8	H28	1.091699
C9	H31	1.085752
C9	C11	1.337810
C11	C14	1.499197
C11	C13	1.499316
C12	C16	1.509678
C12	H32	1.092404
C12	C15	1.521831
C13	H35	1.093445
C13	H37	1.093576
C13	H36	1.090159
C14	H38	1.092832
C14	H39	1.093641
C14	H40	1.088480
C15	H33	1.093170
C15	C18	1.510360
C15	H34	1.089935
C16	C19	1.481786
C16	C17	1.341110
C17	C18	1.467514
C17	C20	1.500637
C19	H42	1.092444
C19	H41	1.088156
C19	H43	1.092498
C20	C21	1.457883
C20	H45	1.093308
C20	H44	1.092450
C21	C22	1.201806
C22	H46	1.066970

Solvation input


CPCM Dielectric	-0.03100375Eh
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	-964.17341922	Eh
Nuclear Repulsion	1751.16308821	Eh
Electronic Energy	-2715.33650743	Eh
One Electron Energy	-4786.88583907	Eh
Two Electron Energy	2071.54933163	Eh
Potential Energy	-1923.92835194	Eh
Kinetic Energy	959.75493272	Eh
Virial Ratio	2.00460377
Dispersion correction	-0.021154558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51592	28.30560	-2.21032
y	6.40021	-5.65328	0.74693
z	-0.76724	0.33699	-0.43025
μ [Debye]			6.03030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17341922	Eh
Final Single Point Energy	-964.19457378
CPCM Dielectric	-0.03100375	Eh
Nuclear Repulsion	1751.16308821	Eh
Dispersion correction	-0.021154558	Eh

Report data

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