Allethrin_RS_CONF173_octanol

Title:	Allethrin_RS_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453716
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_CONF173_octanol
O	-0.126759	0.808510	0.461437
O	1.175605	1.243141	-1.295984
O	-3.585340	-1.473501	-1.508466
C	3.559329	1.159715	0.702404
C	3.315519	-0.261620	0.334490
C	2.148169	0.614751	0.808902
C	3.935838	2.178031	-0.345168
C	4.229930	1.414960	2.032610
C	3.408625	-0.756325	-1.061656
C	1.065860	0.936165	-0.133095
C	2.769344	-1.830813	-1.530484
C	-1.286399	1.012792	-0.349814
C	1.830574	-2.654644	-0.704042
C	2.948709	-2.292014	-2.944052
C	-1.569577	-0.138573	-1.308933
C	-2.474189	1.052952	0.574928
C	-3.423216	0.176507	0.212917
C	-2.959622	-0.603487	-0.940932
C	-2.507186	1.998414	1.715345
C	-4.744393	-0.061288	0.858144
C	-4.700587	-0.968655	2.054049
C	-3.617226	-1.491993	2.613765
H	3.600305	-0.989160	1.090023
H	1.802456	0.412737	1.816032
H	3.617140	3.176592	-0.040249
H	5.022223	2.202101	-0.453351
H	3.513926	1.983337	-1.326614
H	3.972325	2.402773	2.419940
H	3.942179	0.678100	2.783918
H	5.316077	1.372304	1.927696
H	4.069120	-0.215380	-1.732921
H	-1.197010	1.967685	-0.876729
H	0.893699	-2.829607	-1.239484
H	1.587166	-2.200222	0.255298
H	2.256130	-3.642763	-0.504575
H	1.998845	-2.265160	-3.484966
H	3.295600	-3.328226	-2.981303
H	3.664027	-1.677653	-3.490857
H	-0.865093	-0.964310	-1.179493
H	-1.529692	0.158920	-2.357325
H	-1.767490	1.717763	2.469003
H	-2.253526	3.009768	1.389131
H	-3.480913	2.025391	2.201206
H	-5.438333	-0.485086	0.126053
H	-5.195937	0.888415	1.161989
H	-5.672660	-1.191857	2.483779
H	-3.697730	-2.130623	3.484292
H	-2.616891	-1.310021	2.238849

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	1.338695
O1	C12	1.429904
O2	C10	1.207721
O3	C18	1.212659
C4	C6	1.516476
C4	C7	1.508686
C4	C8	1.511391
C4	C5	1.488287
C5	C9	1.484124
C5	H23	1.086852
C5	C6	1.534861
C6	H24	1.083807
C6	C10	1.470394
C7	H25	1.091636
C7	H26	1.092023
C7	H27	1.085888
C8	H28	1.091861
C8	H30	1.092036
C8	H29	1.090975
C9	H31	1.086035
C9	C11	1.335292
C11	C14	1.497682
C11	C13	1.497663
C12	C16	1.505857
C12	H32	1.094281
C12	C15	1.525038
C13	H35	1.094196
C13	H34	1.089073
C13	H33	1.093181
C14	H38	1.090007
C14	H37	1.093369
C14	H36	1.093412
C15	H40	1.090513
C15	H39	1.093112
C15	C18	1.511223
C16	C19	1.481735
C16	C17	1.341589
C17	C20	1.489420
C17	C18	1.467882
C19	H42	1.092518
C19	H41	1.092664
C19	H43	1.088546
C20	C21	1.501806
C20	H44	1.094127
C20	H45	1.094600
C21	H46	1.086008
C21	C22	1.326965
C22	H47	1.082657
C22	H48	1.083672

Solvation input


CPCM Dielectric	-0.03046956Eh
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	-965.42664639	Eh
Nuclear Repulsion	1849.40527634	Eh
Electronic Energy	-2814.83192274	Eh
One Electron Energy	-4985.42229974	Eh
Two Electron Energy	2170.59037700	Eh
Potential Energy	-1926.42217227	Eh
Kinetic Energy	960.99552588	Eh
Virial Ratio	2.00461097
Dispersion correction	-0.024430268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.07931	-13.35148	0.72783
y	-1.29629	2.45672	1.16043
z	5.77528	-3.89828	1.87699
μ [Debye]			5.90630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42664639	Eh
Final Single Point Energy	-965.45107666
CPCM Dielectric	-0.03046956	Eh
Nuclear Repulsion	1849.40527634	Eh
Dispersion correction	-0.024430268	Eh

Report data

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