Bioallethrin_CONF204_octanol

Title:	Bioallethrin_CONF204_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453957
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_CONF204_octanol
O	-0.484821	-0.013766	0.209402
O	0.669347	1.464057	1.420655
O	-4.691904	1.805135	-0.161835
C	2.730141	1.275953	-0.910610
C	3.171708	0.331995	0.165285
C	1.744608	0.262797	-0.351138
C	3.176454	1.040506	-2.333784
C	2.609934	2.742797	-0.574075
C	4.073738	-0.808043	-0.098542
C	0.628207	0.653213	0.525671
C	5.200474	-1.101750	0.558524
C	-1.663663	0.273835	0.967011
C	5.760092	-0.301387	1.694778
C	6.014827	-2.304208	0.184206
C	-2.377489	1.542789	0.517146
C	-2.644651	-0.839530	0.717903
C	-3.838766	-0.375508	0.319705
C	-3.776734	1.084310	0.174212
C	-2.247907	-2.250740	0.937566
C	-5.065363	-1.159706	0.005922
C	-5.100879	-1.724960	-1.384764
C	-4.142820	-1.638218	-2.299257
H	3.263605	0.792816	1.143250
H	1.523616	-0.568326	-1.011887
H	3.177832	-0.012292	-2.613447
H	2.518403	1.563439	-3.030673
H	4.187766	1.424507	-2.484080
H	3.538417	3.251211	-0.842302
H	1.804924	3.214092	-1.142333
H	2.432009	2.930851	0.481730
H	3.779352	-1.467064	-0.910637
H	-1.412974	0.304890	2.031407
H	6.789695	0.000488	1.477706
H	5.803342	-0.904246	2.608176
H	5.195302	0.603181	1.920738
H	7.021904	-2.015559	-0.129462
H	5.561069	-2.874210	-0.626862
H	6.139373	-2.975484	1.038503
H	-1.911448	1.978806	-0.370041
H	-2.401895	2.317604	1.284283
H	-3.102516	-2.925122	0.941950
H	-1.567996	-2.584780	0.150148
H	-1.712322	-2.362744	1.882493
H	-5.950233	-0.532302	0.149555
H	-5.181196	-1.983730	0.717048
H	-6.015184	-2.256113	-1.632118
H	-4.268146	-2.088334	-3.275905
H	-3.206260	-1.122878	-2.121213

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	1.335559
O1	C12	1.430508
O2	C10	1.208370
O3	C18	1.212457
C4	C6	1.520121
C4	C7	1.509985
C4	C5	1.497861
C4	C8	1.509747
C5	C6	1.519242
C5	H23	1.084996
C5	C9	1.477481
C6	H24	1.084524
C6	C10	1.472267
C7	H27	1.092153
C7	H26	1.091854
C7	H25	1.089310
C8	H28	1.092022
C8	H30	1.087081
C8	H29	1.092281
C9	H31	1.086494
C9	C11	1.336987
C11	C14	1.499730
C11	C13	1.498274
C12	C15	1.523867
C12	H32	1.093960
C12	C16	1.504651
C13	H34	1.095265
C13	H33	1.094683
C13	H35	1.090087
C14	H38	1.093593
C14	H36	1.093577
C14	H37	1.090243
C15	H40	1.090611
C15	C18	1.511851
C15	H39	1.092889
C16	C19	1.482286
C16	C17	1.341562
C17	C18	1.468361
C17	C20	1.489284
C19	H42	1.092652
C19	H43	1.091917
C19	H41	1.088654
C20	H44	1.094194
C20	C21	1.501593
C20	H45	1.094593
C21	H46	1.085938
C21	C22	1.327290
C22	H47	1.082660
C22	H48	1.083706

Solvation input


CPCM Dielectric	-0.02999240Eh
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	-965.43064613	Eh
Nuclear Repulsion	1781.08101436	Eh
Electronic Energy	-2746.51166049	Eh
One Electron Energy	-4848.39617498	Eh
Two Electron Energy	2101.88451450	Eh
Potential Energy	-1926.41284615	Eh
Kinetic Energy	960.98220002	Eh
Virial Ratio	2.00462906
Dispersion correction	-0.022154615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91415	-22.32261	1.59153
y	-8.06505	6.05513	-2.00992
z	-4.46577	4.52797	0.06220
μ [Debye]			6.51842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43064613	Eh
Final Single Point Energy	-965.45280074
CPCM Dielectric	-0.0299924	Eh
Nuclear Repulsion	1781.08101436	Eh
Dispersion correction	-0.022154615	Eh

Report data

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