Allethrin_RS_CONF53_octanol

Title:	Allethrin_RS_CONF53_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453760
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_CONF53_octanol
O	-0.110795	0.421735	0.399207
O	1.096608	-1.334619	-0.289499
O	-4.466439	0.579441	1.910154
C	3.203369	0.799614	-1.145309
C	3.532695	0.460933	0.265801
C	2.097353	0.839304	-0.105195
C	3.231625	-0.259593	-2.217987
C	3.630352	2.157450	-1.651887
C	3.908114	-0.910237	0.694386
C	1.019047	-0.158336	-0.029071
C	3.642565	-1.432293	1.893967
C	-1.279902	-0.373265	0.607965
C	2.860371	-0.709609	2.947807
C	4.076472	-2.818629	2.258570
C	-2.077253	0.173805	1.783522
C	-2.215762	-0.280887	-0.571887
C	-3.457136	0.066106	-0.195852
C	-3.484463	0.310063	1.251232
C	-1.749499	-0.584418	-1.946254
C	-4.665632	0.221992	-1.065821
C	-4.610998	1.487724	-1.868993
C	-4.663218	1.540175	-3.194020
H	4.019833	1.254722	0.827439
H	1.791017	1.832780	0.200798
H	2.532800	-0.013143	-3.019952
H	4.229961	-0.302496	-2.658256
H	2.988954	-1.257325	-1.863500
H	3.623747	2.908556	-0.860700
H	4.642962	2.115176	-2.058553
H	2.968032	2.506585	-2.446862
H	4.460293	-1.512420	-0.021655
H	-0.995856	-1.415524	0.772103
H	1.865828	-1.152491	3.059024
H	2.727403	0.350192	2.736430
H	3.344839	-0.797743	3.923186
H	4.727678	-2.810550	3.136630
H	4.611925	-3.311102	1.446633
H	3.215504	-3.440390	2.519531
H	-1.715554	1.161233	2.081443
H	-2.045953	-0.465197	2.666266
H	-1.150688	-1.495559	-1.968191
H	-2.577523	-0.698951	-2.643064
H	-1.114507	0.222647	-2.322534
H	-5.555907	0.233846	-0.430413
H	-4.767288	-0.637211	-1.732718
H	-4.520161	2.409106	-1.300669
H	-4.622900	2.483200	-3.724522
H	-4.755031	0.645205	-3.799388

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	1.429131
O1	C10	1.340316
O2	C10	1.207261
O3	C18	1.212856
C4	C5	1.488083
C4	C6	1.518777
C4	C7	1.507765
C4	C8	1.510846
C5	H23	1.087585
C5	C6	1.530036
C5	C9	1.484834
C6	H24	1.083729
C6	C10	1.470994
C7	H26	1.091949
C7	H25	1.091898
C7	H27	1.086287
C8	H29	1.092036
C8	H30	1.092039
C8	H28	1.090954
C9	H31	1.086389
C9	C11	1.334936
C11	C14	1.497711
C11	C13	1.498225
C12	H32	1.092670
C12	C15	1.522166
C12	C16	1.508780
C13	H33	1.094363
C13	H35	1.092630
C13	H34	1.088825
C14	H38	1.093596
C14	H36	1.093217
C14	H37	1.090175
C15	H40	1.090202
C15	C18	1.510675
C15	H39	1.092976
C16	C17	1.342690
C16	C19	1.482706
C17	C20	1.497200
C17	C18	1.467758
C19	H41	1.090520
C19	H42	1.088249
C19	H43	1.093689
C20	H44	1.093834
C20	C21	1.500049
C20	H45	1.092390
C21	H46	1.086365
C21	C22	1.327093
C22	H47	1.082753
C22	H48	1.084376

Solvation input


CPCM Dielectric	-0.02834447Eh
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	-965.42520783	Eh
Nuclear Repulsion	1825.40423435	Eh
Electronic Energy	-2790.82944218	Eh
One Electron Energy	-4937.20656288	Eh
Two Electron Energy	2146.37712071	Eh
Potential Energy	-1926.41904982	Eh
Kinetic Energy	960.99384199	Eh
Virial Ratio	2.00461123
Dispersion correction	-0.023802815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.89905	-15.31689	1.58216
y	-1.10496	1.38077	0.27581
z	-6.76937	5.93738	-0.83199
μ [Debye]			4.59743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42520783	Eh
Final Single Point Energy	-965.44901065
CPCM Dielectric	-0.02834447	Eh
Nuclear Repulsion	1825.40423435	Eh
Dispersion correction	-0.023802815	Eh

Report data

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