Allethrin_RS_CONF154_octanol

Title:	Allethrin_RS_CONF154_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453706
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_CONF154_octanol
O	0.319028	0.896309	0.268440
O	0.818687	1.989470	2.153186
O	-3.698035	0.580693	-1.980209
C	3.424813	1.404538	-0.131528
C	3.095424	-0.049883	-0.057440
C	2.560130	0.893289	1.010390
C	2.818058	2.264103	-1.212739
C	4.818545	1.836823	0.253473
C	2.286386	-0.737356	-1.097100
C	1.159692	1.317175	1.206594
C	1.660797	-1.904837	-0.935008
C	-1.051345	1.304892	0.304243
C	1.608427	-2.630477	0.373934
C	0.952906	-2.574520	-2.072592
C	-1.589464	1.413035	-1.115326
C	-1.915365	0.258406	0.966256
C	-2.957500	-0.085387	0.192759
C	-2.875738	0.622529	-1.089915
C	-1.607404	-0.253544	2.323120
C	-4.050851	-1.050403	0.500720
C	-3.683115	-2.493669	0.305049
C	-2.478638	-2.967289	0.011215
H	3.895997	-0.666808	0.343903
H	3.075648	0.846226	1.963463
H	3.445966	2.237495	-2.105759
H	1.817159	1.960692	-1.512767
H	2.762452	3.304631	-0.886543
H	4.823504	2.863556	0.625381
H	5.241774	1.199566	1.031092
H	5.486973	1.793864	-0.609319
H	2.260478	-0.274668	-2.079660
H	-1.142473	2.253334	0.839275
H	1.975637	-2.034614	1.208424
H	2.201138	-3.549063	0.336057
H	0.585426	-2.937951	0.606053
H	1.334972	-3.586319	-2.233785
H	1.061147	-2.023079	-3.006795
H	-0.115785	-2.679201	-1.866478
H	-0.907011	0.948601	-1.832127
H	-1.757662	2.439822	-1.440911
H	-2.363874	-0.952286	2.675674
H	-0.646323	-0.773582	2.336317
H	-1.533280	0.565125	3.041333
H	-4.921241	-0.825363	-0.122494
H	-4.396409	-0.918705	1.531016
H	-4.506019	-3.190482	0.433607
H	-2.309880	-4.030839	-0.099684
H	-1.619148	-2.322692	-0.126527

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	1.430435
O1	C10	1.328148
O2	C10	1.210083
O3	C18	1.212661
C4	C8	1.509167
C4	C6	1.520865
C4	C7	1.508649
C4	C5	1.493093
C5	H23	1.087469
C5	C9	1.485952
C5	C6	1.521964
C6	H24	1.084584
C6	C10	1.476280
C7	H25	1.091999
C7	H27	1.091877
C7	H26	1.088060
C8	H28	1.092026
C8	H29	1.090830
C8	H30	1.092269
C9	C11	1.334409
C9	H31	1.086359
C11	C13	1.497540
C11	C14	1.497893
C12	H32	1.092751
C12	C16	1.509942
C12	C15	1.521987
C13	H34	1.093865
C13	H33	1.089160
C13	H35	1.093138
C14	H36	1.093478
C14	H37	1.090201
C14	H38	1.093408
C15	H40	1.090224
C15	H39	1.093272
C15	C18	1.509982
C16	C19	1.482570
C16	C17	1.342586
C17	C18	1.467339
C17	C20	1.490474
C19	H43	1.091578
C19	H41	1.088477
C19	H42	1.092836
C20	H45	1.094653
C20	C21	1.502176
C20	H44	1.093900
C21	H46	1.085931
C21	C22	1.327185
C22	H47	1.082551
C22	H48	1.083144

Solvation input


CPCM Dielectric	-0.02992809Eh
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	-965.42161171	Eh
Nuclear Repulsion	1911.69412652	Eh
Electronic Energy	-2877.11573823	Eh
One Electron Energy	-5109.33483503	Eh
Two Electron Energy	2232.21909680	Eh
Potential Energy	-1926.41513240	Eh
Kinetic Energy	960.99352069	Eh
Virial Ratio	2.00460783
Dispersion correction	-0.027783539	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.93969	-11.61351	1.32618
y	-9.96816	9.31942	-0.64874
z	-1.12298	1.81273	0.68975
μ [Debye]			4.14193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42161171	Eh
Final Single Point Energy	-965.44939525
CPCM Dielectric	-0.02992809	Eh
Nuclear Repulsion	1911.69412652	Eh
Dispersion correction	-0.027783539	Eh

Report data

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