Allethrin_RS_CONF187_octanol

Title:	Allethrin_RS_CONF187_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453720
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_CONF187_octanol
O	-0.056146	0.882776	0.521116
O	1.229293	1.348029	-1.240989
O	-3.493127	-1.431454	-1.435574
C	3.637440	1.225799	0.726936
C	3.371479	-0.193391	0.364003
C	2.221201	0.699631	0.849205
C	4.018264	2.237088	-0.326057
C	4.323389	1.473907	2.050658
C	3.441475	-0.692250	-1.031891
C	1.130686	1.026555	-0.081048
C	2.786763	-1.763350	-1.487447
C	-1.225175	1.082338	-0.278001
C	1.853011	-2.575463	-0.643789
C	2.944297	-2.234648	-2.899979
C	-1.500838	-0.058058	-1.251776
C	-2.403430	1.093526	0.660793
C	-3.338983	0.202022	0.300053
C	-2.874894	-0.555407	-0.869624
C	-2.431652	2.033141	1.806944
C	-4.646878	-0.103502	0.954320
C	-4.492383	-1.242529	1.919592
C	-5.031434	-2.444904	1.764257
H	3.654375	-0.923318	1.117995
H	1.885428	0.502067	1.860573
H	3.713013	3.240110	-0.022312
H	5.104253	2.248434	-0.441850
H	3.587792	2.044655	-1.304367
H	4.080370	2.464632	2.439798
H	4.033562	0.740759	2.804837
H	5.407953	1.418650	1.936526
H	4.098047	-0.160185	-1.713913
H	-1.153941	2.046317	-0.790785
H	2.280988	-3.559366	-0.431232
H	0.913925	-2.759642	-1.171449
H	1.614272	-2.106520	0.309499
H	3.658363	-1.630831	-3.460147
H	1.988091	-2.202753	-3.429370
H	3.281005	-3.274320	-2.934572
H	-0.777972	-0.871765	-1.151683
H	-1.485845	0.259199	-2.295088
H	-2.127862	3.035001	1.497142
H	-3.416961	2.096983	2.265280
H	-1.727682	1.716802	2.580214
H	-5.388887	-0.356644	0.193778
H	-5.017421	0.778804	1.482153
H	-3.872024	-1.042601	2.788852
H	-4.872779	-3.231333	2.491358
H	-5.645710	-2.691246	0.905738

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	1.338598
O1	C12	1.430050
O2	C10	1.207697
O3	C18	1.212423
C4	C6	1.515762
C4	C7	1.508816
C4	C8	1.511398
C4	C5	1.488810
C5	C9	1.484008
C5	H23	1.086889
C5	C6	1.534943
C6	H24	1.083808
C6	C10	1.470195
C7	H25	1.091555
C7	H26	1.092204
C7	H27	1.086014
C8	H28	1.091799
C8	H30	1.091952
C8	H29	1.091005
C9	H31	1.085971
C9	C11	1.335453
C11	C14	1.497393
C11	C13	1.497725
C12	C16	1.506567
C12	H32	1.094202
C12	C15	1.524707
C13	H33	1.093805
C13	H35	1.088881
C13	H34	1.092808
C14	H36	1.090080
C14	H38	1.093383
C14	H37	1.093436
C15	H39	1.093011
C15	C18	1.510439
C15	H40	1.090585
C16	C17	1.341705
C16	C19	1.482341
C17	C18	1.468748
C17	C20	1.493988
C19	H41	1.091783
C19	H43	1.092516
C19	H42	1.088569
C20	C21	1.501000
C20	H44	1.092283
C20	H45	1.092874
C21	H46	1.086476
C21	C22	1.326805
C22	H48	1.084008
C22	H47	1.082736

Solvation input


CPCM Dielectric	-0.03100855Eh
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	-965.42651680	Eh
Nuclear Repulsion	1837.39617066	Eh
Electronic Energy	-2802.82268746	Eh
One Electron Energy	-4961.49988379	Eh
Two Electron Energy	2158.67719633	Eh
Potential Energy	-1926.42905847	Eh
Kinetic Energy	961.00254167	Eh
Virial Ratio	2.00460350
Dispersion correction	-0.023885007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.07022	-12.19800	0.87222
y	-2.15565	3.29481	1.13916
z	5.03706	-3.09789	1.93916
μ [Debye]			6.13137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4265168	Eh
Final Single Point Energy	-965.45040181
CPCM Dielectric	-0.03100855	Eh
Nuclear Repulsion	1837.39617066	Eh
Dispersion correction	-0.023885007	Eh

Report data

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