Bioallethrin_CONF338_octanol

Title:	Bioallethrin_CONF338_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453986
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_CONF338_octanol
O	-0.068238	0.241343	0.547066
O	0.105785	-0.638343	2.597063
O	-3.670113	2.179904	-1.563171
C	2.481615	-1.413408	-0.008304
C	2.795986	0.049252	0.110039
C	2.013789	-0.636244	1.211545
C	3.570974	-2.427471	0.245096
C	1.508768	-1.857095	-1.074016
C	4.155746	0.546274	0.414556
C	0.601031	-0.354873	1.530634
C	4.880424	1.380069	-0.338017
C	-1.455877	0.550159	0.715530
C	4.432625	1.947730	-1.649987
C	6.244401	1.821099	0.100088
C	-1.798766	1.812626	-0.061313
C	-2.326539	-0.527950	0.115490
C	-3.190564	-0.026208	-0.780810
C	-2.991570	1.422799	-0.902461
C	-2.230070	-1.935622	0.571296
C	-4.260941	-0.744354	-1.528443
C	-5.548615	-0.908022	-0.773844
C	-5.775062	-0.577312	0.491314
H	2.205258	0.680030	-0.545219
H	2.576277	-0.858492	2.112327
H	4.186195	-2.558890	-0.647642
H	4.232326	-2.145263	1.063537
H	3.138295	-3.398791	0.493247
H	2.062013	-2.146943	-1.969869
H	0.937839	-2.730223	-0.750433
H	0.805805	-1.081858	-1.369781
H	4.595674	0.193911	1.343443
H	-1.682732	0.661669	1.778212
H	3.470348	1.568231	-1.988534
H	5.164810	1.726779	-2.430939
H	4.362485	3.037683	-1.597553
H	6.520328	1.407525	1.070159
H	6.300987	2.910846	0.170755
H	7.007019	1.520219	-0.623414
H	-0.979641	2.115334	-0.718155
H	-2.031341	2.661968	0.581585
H	-2.394095	-1.999460	1.649039
H	-2.960003	-2.575733	0.079577
H	-1.238462	-2.351262	0.378577
H	-3.911198	-1.734671	-1.835848
H	-4.472056	-0.214990	-2.462246
H	-6.353823	-1.353230	-1.350656
H	-6.745157	-0.746396	0.941176
H	-5.020249	-0.128468	1.126154

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	1.330714
O1	C12	1.431534
O2	C10	1.209502
O3	C18	1.212504
C4	C5	1.500736
C4	C8	1.509646
C4	C6	1.520157
C4	C7	1.509715
C5	C6	1.514943
C5	H23	1.084529
C5	C9	1.479429
C6	H24	1.084986
C6	C10	1.475423
C7	H27	1.091903
C7	H26	1.089437
C7	H25	1.092130
C8	H30	1.087486
C8	H28	1.092083
C8	H29	1.092254
C9	H31	1.086521
C9	C11	1.336689
C11	C14	1.498959
C11	C13	1.498008
C12	C15	1.521473
C12	H32	1.092333
C12	C16	1.510106
C13	H34	1.093069
C13	H35	1.093465
C13	H33	1.088398
C14	H37	1.093501
C14	H36	1.090054
C14	H38	1.093421
C15	H40	1.090317
C15	H39	1.092721
C15	C18	1.510721
C16	C19	1.482770
C16	C17	1.342251
C17	C18	1.467658
C17	C20	1.490099
C19	H43	1.092329
C19	H41	1.092021
C19	H42	1.088270
C20	H44	1.094324
C20	C21	1.501436
C20	H45	1.093976
C21	H46	1.085948
C21	C22	1.327129
C22	H47	1.082612
C22	H48	1.083617

Solvation input


CPCM Dielectric	-0.03097531Eh
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	-965.42719015	Eh
Nuclear Repulsion	1813.89535131	Eh
Electronic Energy	-2779.32254145	Eh
One Electron Energy	-4913.53964483	Eh
Two Electron Energy	2134.21710338	Eh
Potential Energy	-1926.41604647	Eh
Kinetic Energy	960.98885633	Eh
Virial Ratio	2.00461851
Dispersion correction	-0.023876293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56998	-17.06569	1.50429
y	-6.91545	5.70057	-1.21488
z	-5.17047	4.72847	-0.44199
μ [Debye]			5.04160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42719015	Eh
Final Single Point Energy	-965.45106644
CPCM Dielectric	-0.03097531	Eh
Nuclear Repulsion	1813.89535131	Eh
Dispersion correction	-0.023876293	Eh

Report data

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