Allethrin_CONF289_octanol

Title:	Allethrin_CONF289_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453352
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_CONF289_octanol
O	0.003121	-0.308442	0.935402
O	-0.367875	-2.442596	1.500925
O	4.130531	1.834621	0.792604
C	-2.970640	0.080346	1.704798
C	-2.768368	0.086975	0.218708
C	-2.225765	-1.066412	1.043986
C	-2.237066	1.105031	2.536265
C	-4.326579	-0.265244	2.272728
C	-3.852168	-0.185481	-0.745980
C	-0.786010	-1.350541	1.193733
C	-4.099179	0.486027	-1.875610
C	1.422750	-0.470275	0.962128
C	-5.218133	0.071684	-2.783988
C	-3.314832	1.669760	-2.354820
C	2.101333	0.748459	1.568787
C	1.964541	-0.558838	-0.443400
C	2.993589	0.283632	-0.627173
C	3.215617	1.063163	0.598038
C	1.395305	-1.533259	-1.405046
C	3.886029	0.433142	-1.816965
C	5.148876	-0.356089	-1.628281
C	6.357230	0.173636	-1.487870
H	-2.014031	0.789751	-0.115321
H	-2.797206	-1.986930	0.991186
H	-1.326199	1.471469	2.068589
H	-2.883439	1.969365	2.702160
H	-1.975695	0.701394	3.516891
H	-4.827151	-1.064795	1.728018
H	-4.233953	-0.588289	3.311668
H	-4.982242	0.607986	2.256393
H	-4.493704	-1.030913	-0.514204
H	1.682273	-1.377775	1.511862
H	-5.734821	-0.817888	-2.423640
H	-5.956831	0.870802	-2.889625
H	-4.848211	-0.140226	-3.790984
H	-3.984673	2.492524	-2.613628
H	-2.599457	2.049738	-1.629442
H	-2.764520	1.424897	-3.266517
H	2.477716	0.585131	2.578513
H	1.418809	1.601975	1.603782
H	1.429680	-2.544507	-0.993729
H	1.924805	-1.535954	-2.355614
H	0.344649	-1.312105	-1.608384
H	3.368961	0.091555	-2.716584
H	4.124453	1.488269	-1.969072
H	5.028621	-1.435184	-1.588884
H	7.231766	-0.447758	-1.341744
H	6.519037	1.245209	-1.510952

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	1.332454
O1	C12	1.429073
O2	C10	1.209044
O3	C18	1.212465
C4	C6	1.518738
C4	C8	1.510148
C4	C5	1.499807
C4	C7	1.509784
C5	C9	1.476305
C5	C6	1.518487
C5	H23	1.083741
C6	C10	1.475143
C6	H24	1.084752
C7	H25	1.087509
C7	H27	1.092184
C7	H26	1.091967
C8	H29	1.091940
C8	H28	1.089295
C8	H30	1.092104
C9	C11	1.337162
C9	H31	1.086298
C11	C14	1.498688
C11	C13	1.499630
C12	C16	1.508937
C12	H32	1.092298
C12	C15	1.521125
C13	H35	1.093521
C13	H33	1.090025
C13	H34	1.093354
C14	H37	1.087344
C14	H38	1.092700
C14	H36	1.092066
C15	H39	1.089902
C15	H40	1.093414
C15	C18	1.510967
C16	C19	1.482663
C16	C17	1.342560
C17	C18	1.469050
C17	C20	1.494793
C19	H42	1.088098
C19	H43	1.092764
C19	H41	1.092239
C20	H45	1.092372
C20	H44	1.092408
C20	C21	1.501090
C21	H46	1.086489
C21	C22	1.326817
C22	H48	1.083966
C22	H47	1.082726

Solvation input


CPCM Dielectric	-0.03128760Eh
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	-965.42717904	Eh
Nuclear Repulsion	1804.97931415	Eh
Electronic Energy	-2770.40649319	Eh
One Electron Energy	-4895.73613144	Eh
Two Electron Energy	2125.32963825	Eh
Potential Energy	-1926.42217625	Eh
Kinetic Energy	960.99499721	Eh
Virial Ratio	2.00461208
Dispersion correction	-0.022811886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62111	16.69198	-1.92913
y	3.43021	-3.50630	-0.07609
z	-8.90836	7.92842	-0.97994
μ [Debye]			5.50323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42717904	Eh
Final Single Point Energy	-965.44999093
CPCM Dielectric	-0.0312876	Eh
Nuclear Repulsion	1804.97931415	Eh
Dispersion correction	-0.022811886	Eh

Report data

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