Allethrin_RS_CONF89_octanol

Title:	Allethrin_RS_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453771
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_CONF89_octanol
O	-0.172051	0.342566	0.358068
O	1.031844	-1.365581	-0.444666
O	-4.548166	0.506223	1.751100
C	3.159313	0.808106	-1.119171
C	3.479963	0.339973	0.255240
C	2.049110	0.776058	-0.082093
C	3.166433	-0.149404	-2.284357
C	3.618094	2.195764	-1.502075
C	3.820157	-1.066098	0.577045
C	0.959662	-0.211242	-0.097507
C	3.658773	-1.602385	1.789020
C	-1.346518	-0.461596	0.489738
C	3.048126	-0.825211	2.921397
C	4.039113	-3.019769	2.080773
C	-2.172498	0.022009	1.673530
C	-2.251172	-0.297597	-0.707463
C	-3.496195	0.050156	-0.346502
C	-3.556744	0.233226	1.108244
C	-1.753391	-0.534437	-2.083163
C	-4.675548	0.281413	-1.225959
C	-4.747197	1.658820	-1.817192
C	-3.843427	2.622331	-1.691400
H	3.973819	1.073485	0.888882
H	1.757883	1.743364	0.309775
H	2.481602	0.191905	-3.063091
H	4.166434	-0.183234	-2.721758
H	2.889883	-1.167055	-2.025317
H	2.979889	2.619910	-2.279493
H	3.607161	2.880316	-0.652742
H	4.638582	2.167282	-1.889560
H	4.240376	-1.676064	-0.216637
H	-1.065647	-1.511323	0.602022
H	1.983742	-0.643783	2.750292
H	3.515403	0.152276	3.052188
H	3.133942	-1.356880	3.868573
H	4.784737	-3.071506	2.878423
H	4.445677	-3.526753	1.205516
H	3.175296	-3.591683	2.430076
H	-1.796126	0.970906	2.063183
H	-2.191167	-0.684805	2.503683
H	-2.543965	-0.447969	-2.825630
H	-0.976666	0.186894	-2.344037
H	-1.305486	-1.524870	-2.170850
H	-5.594924	0.099213	-0.662227
H	-4.692879	-0.447994	-2.041269
H	-5.639004	1.849643	-2.405208
H	-3.990011	3.583794	-2.165024
H	-2.932487	2.500541	-1.118800

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	1.429471
O1	C10	1.339786
O2	C10	1.207571
O3	C18	1.212728
C4	C6	1.519575
C4	C5	1.486933
C4	C7	1.508156
C4	C8	1.510857
C5	C6	1.533396
C5	H23	1.087858
C5	C9	1.482001
C6	H24	1.083538
C6	C10	1.470339
C7	H26	1.092001
C7	H25	1.091747
C7	H27	1.085908
C8	H30	1.091949
C8	H28	1.091597
C8	H29	1.090916
C9	H31	1.085621
C9	C11	1.335115
C11	C14	1.496247
C11	C13	1.503053
C12	H32	1.092439
C12	C15	1.522327
C12	C16	1.509498
C13	H35	1.089577
C13	H33	1.093209
C13	H34	1.091300
C14	H36	1.093104
C14	H38	1.093288
C14	H37	1.090138
C15	H40	1.090453
C15	H39	1.092653
C15	C18	1.510066
C16	C17	1.342128
C16	C19	1.482036
C17	C20	1.489227
C17	C18	1.467469
C19	H43	1.090534
C19	H41	1.087999
C19	H42	1.091639
C20	H44	1.093729
C20	C21	1.500647
C20	H45	1.094105
C21	H46	1.085125
C21	C22	1.327018
C22	H47	1.081766
C22	H48	1.082827

Solvation input


CPCM Dielectric	-0.02975808Eh
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	-965.42496832	Eh
Nuclear Repulsion	1835.09336224	Eh
Electronic Energy	-2800.51833056	Eh
One Electron Energy	-4956.62802659	Eh
Two Electron Energy	2156.10969603	Eh
Potential Energy	-1926.43647438	Eh
Kinetic Energy	961.01150606	Eh
Virial Ratio	2.00459252
Dispersion correction	-0.024133870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.96791	-16.43745	1.53046
y	0.02352	0.16174	0.18526
z	-5.29129	4.41767	-0.87362
μ [Debye]			4.50396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42496832	Eh
Final Single Point Energy	-965.44910219
CPCM Dielectric	-0.02975808	Eh
Nuclear Repulsion	1835.09336224	Eh
Dispersion correction	-0.024133870	Eh

Report data

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