Prallethrin_RR_CONF87_octanol

Title:	Prallethrin_RR_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405693
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_CONF87_octanol
O	0.140790	-0.861069	-0.262245
O	-0.381047	-2.759562	0.800040
O	3.879616	0.571605	-2.431296
C	-2.244507	0.245224	1.405823
C	-2.556294	0.151220	-0.059601
C	-2.014908	-1.062368	0.665662
C	-1.082648	1.104667	1.841187
C	-3.374943	0.241826	2.406358
C	-3.941765	0.112285	-0.573770
C	-0.683558	-1.652064	0.420940
C	-4.470611	0.926293	-1.493250
C	1.456921	-1.316649	-0.594253
C	-5.895500	0.765763	-1.932030
C	-3.740144	2.051976	-2.159439
C	1.880440	-0.707262	-1.923819
C	2.463362	-0.809574	0.410702
C	3.421258	-0.079453	-0.178372
C	3.170267	0.016307	-1.620792
C	2.350884	-1.145347	1.849847
C	4.601195	0.574722	0.475860
C	4.210222	1.710068	1.302793
C	3.868549	2.629455	1.997441
H	-1.839522	0.660678	-0.693583
H	-2.742011	-1.831910	0.903677
H	-0.609717	0.702255	2.739927
H	-1.443522	2.105762	2.086792
H	-0.316510	1.219586	1.077321
H	-3.014551	-0.064694	3.390389
H	-4.185059	-0.431987	2.130261
H	-3.798390	1.243487	2.507764
H	-4.582748	-0.659181	-0.155973
H	1.473731	-2.408145	-0.625998
H	1.140602	0.003146	-2.299414
H	2.034737	-1.455695	-2.702000
H	-6.392009	-0.064728	-1.429632
H	-6.473549	1.672590	-1.734061
H	-5.957655	0.591653	-3.009784
H	-2.707410	2.162995	-1.834649
H	-3.735907	1.921427	-3.244783
H	-4.247177	3.001252	-1.967570
H	3.223989	-0.828020	2.417036
H	2.222902	-2.220349	1.986583
H	1.476786	-0.663166	2.294797
H	5.141527	-0.148284	1.093090
H	5.305687	0.909392	-0.289381
H	3.569513	3.449069	2.611127

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	1.431776
O1	C10	1.331152
O2	C10	1.209042
O3	C18	1.211796
C4	C6	1.519984
C4	C8	1.509625
C4	C5	1.501171
C4	C7	1.509338
C5	C6	1.513903
C5	C9	1.478315
C5	H23	1.084086
C6	H24	1.085138
C6	C10	1.476524
C7	H25	1.092398
C7	H26	1.092128
C7	H27	1.087964
C8	H28	1.091858
C8	H29	1.089285
C8	H30	1.092207
C9	H31	1.086542
C9	C11	1.337060
C11	C14	1.498183
C11	C13	1.499535
C12	C16	1.509961
C12	H32	1.092087
C12	C15	1.522651
C13	H37	1.093495
C13	H36	1.093466
C13	H35	1.090248
C14	H38	1.088280
C14	H39	1.093175
C14	H40	1.093170
C15	H34	1.090654
C15	C18	1.509646
C15	H33	1.092296
C16	C19	1.482071
C16	C17	1.340765
C17	C20	1.499405
C17	C18	1.467223
C19	H42	1.091194
C19	H41	1.088445
C19	H43	1.092944
C20	H44	1.093467
C20	C21	1.457974
C20	H45	1.092660
C21	C22	1.201894
C22	H46	1.066677

Solvation input


CPCM Dielectric	-0.03254748Eh
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	-964.17174300	Eh
Nuclear Repulsion	1784.84472848	Eh
Electronic Energy	-2749.01647148	Eh
One Electron Energy	-4854.06360851	Eh
Two Electron Energy	2105.04713704	Eh
Potential Energy	-1923.93214210	Eh
Kinetic Energy	959.76039910	Eh
Virial Ratio	2.00459630
Dispersion correction	-0.022580586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.80801	23.57444	-1.23356
y	7.87707	-7.73135	0.14572
z	4.75505	-3.82551	0.92954
μ [Debye]			3.94344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.171743	Eh
Final Single Point Energy	-964.19432358
CPCM Dielectric	-0.03254748	Eh
Nuclear Repulsion	1784.84472848	Eh
Dispersion correction	-0.022580586	Eh

Report data

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