Allethrin_RS_CONF92_octanol

Title:	Allethrin_RS_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453772
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_CONF92_octanol
O	-0.107216	0.311485	0.360508
O	1.171446	-1.341917	-0.443044
O	-4.522763	0.445606	1.547011
C	3.230715	0.933427	-1.010555
C	3.551932	0.429957	0.352153
C	2.111710	0.819056	0.012539
C	3.289484	0.015166	-2.205519
C	3.635923	2.350659	-1.340835
C	3.960286	-0.972701	0.615288
C	1.054272	-0.200597	-0.065976
C	3.745883	-1.625921	1.759744
C	-1.273660	-0.514790	0.405304
C	2.988806	-1.035485	2.909956
C	4.218238	-3.033137	1.958852
C	-2.156168	-0.087943	1.569932
C	-2.121303	-0.305435	-0.827966
C	-3.375687	0.053157	-0.511810
C	-3.504343	0.178660	0.945669
C	-1.555585	-0.525507	-2.181194
C	-4.525714	0.356935	-1.416522
C	-4.637490	1.837160	-1.639788
C	-5.631248	2.596735	-1.197332
H	4.012727	1.161176	1.012210
H	1.778427	1.760209	0.433730
H	4.295019	0.036505	-2.631104
H	3.051867	-1.020883	-1.981363
H	2.600121	0.353417	-2.981902
H	2.989865	2.774642	-2.112259
H	3.586110	3.004846	-0.469253
H	4.661331	2.377422	-1.715688
H	4.494581	-1.485589	-0.179387
H	-0.982921	-1.564725	0.485872
H	2.847547	0.041031	2.825924
H	3.497051	-1.232873	3.856912
H	1.997974	-1.493013	2.992166
H	4.915904	-3.099258	2.798000
H	4.717136	-3.429865	1.074459
H	3.382570	-3.695856	2.200286
H	-1.787535	0.826987	2.039378
H	-2.231071	-0.845781	2.350682
H	-0.748607	0.181617	-2.387991
H	-1.126838	-1.526046	-2.263194
H	-2.302745	-0.407550	-2.963788
H	-5.449693	-0.025508	-0.976799
H	-4.393942	-0.151015	-2.374683
H	-3.818832	2.293285	-2.189520
H	-5.648881	3.663851	-1.379922
H	-6.461784	2.184787	-0.635560

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	1.430150
O1	C10	1.339093
O2	C10	1.207693
O3	C18	1.212457
C4	C7	1.508176
C4	C5	1.487829
C4	C6	1.520518
C4	C8	1.510571
C5	H23	1.087515
C5	C6	1.530025
C5	C9	1.484400
C6	H24	1.083627
C6	C10	1.471065
C7	H27	1.091973
C7	H25	1.092098
C7	H26	1.086327
C8	H30	1.092105
C8	H28	1.091901
C8	H29	1.090916
C9	H31	1.086294
C9	C11	1.335082
C11	C14	1.497672
C11	C13	1.498255
C12	H32	1.092421
C12	C15	1.522293
C12	C16	1.511054
C13	H35	1.094458
C13	H34	1.092703
C13	H33	1.088991
C14	H38	1.093539
C14	H36	1.093288
C14	H37	1.090157
C15	H40	1.090642
C15	C18	1.509423
C15	H39	1.092413
C16	C17	1.342394
C16	C19	1.483137
C17	C18	1.468519
C17	C20	1.494439
C19	H42	1.091616
C19	H43	1.088400
C19	H41	1.092704
C20	C21	1.501135
C20	H45	1.092451
C20	H44	1.092408
C21	C22	1.326754
C21	H46	1.086488
C22	H48	1.084011
C22	H47	1.082768

Solvation input


CPCM Dielectric	-0.03020351Eh
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	-965.42588835	Eh
Nuclear Repulsion	1820.87297283	Eh
Electronic Energy	-2786.29886118	Eh
One Electron Energy	-4928.29303054	Eh
Two Electron Energy	2141.99416936	Eh
Potential Energy	-1926.42158200	Eh
Kinetic Energy	960.99569365	Eh
Virial Ratio	2.00461000
Dispersion correction	-0.023547862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.81681	-15.14511	1.67170
y	0.09952	0.12807	0.22760
z	-4.49023	3.67608	-0.81414
μ [Debye]			4.76151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42588835	Eh
Final Single Point Energy	-965.44943621
CPCM Dielectric	-0.03020351	Eh
Nuclear Repulsion	1820.87297283	Eh
Dispersion correction	-0.023547862	Eh

Report data

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