Bioallethrin_S_CONF100_octanol

Title:	Bioallethrin_S_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454150
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_S_CONF100_octanol
O	-0.327375	-0.072191	-0.930845
O	0.575448	1.956495	-1.224288
O	-4.689717	-1.440965	-0.661297
C	3.088189	0.257782	-2.059004
C	3.251335	0.769256	-0.669855
C	1.979997	0.028290	-1.038817
C	2.896473	1.238864	-3.188865
C	3.840140	-0.984287	-2.473521
C	4.210980	0.165418	0.291631
C	0.704205	0.763036	-1.083116
C	3.983369	-0.008664	1.595963
C	-1.663502	0.441725	-0.942914
C	5.014385	-0.620303	2.494848
C	2.699424	0.373619	2.266593
C	-2.602331	-0.586802	-1.557585
C	-2.168176	0.641712	0.466910
C	-3.318319	-0.016668	0.679831
C	-3.685372	-0.776508	-0.521928
C	-1.431327	1.504056	1.422192
C	-4.146367	-0.082703	1.922882
C	-3.754462	-1.275031	2.746747
C	-4.524585	-2.333376	2.963618
H	3.111382	1.843605	-0.570110
H	1.897262	-0.990788	-0.678075
H	3.863659	1.472493	-3.638505
H	2.265271	0.816984	-3.973780
H	2.453163	2.179381	-2.870309
H	4.848600	-0.730438	-2.807254
H	3.931039	-1.710552	-1.665668
H	3.335286	-1.479248	-3.305442
H	5.175896	-0.133919	-0.109056
H	-1.692058	1.387698	-1.488079
H	5.913694	-0.912262	1.952403
H	5.308687	0.073420	3.286736
H	4.619452	-1.508802	2.995108
H	2.165736	-0.513282	2.619994
H	2.895269	0.986253	3.150316
H	2.026028	0.933494	1.619997
H	-2.096921	-1.539509	-1.731769
H	-3.026303	-0.264833	-2.509342
H	-1.965875	1.625675	2.362449
H	-1.254431	2.493491	0.996933
H	-0.450742	1.080262	1.654365
H	-4.015120	0.829618	2.509276
H	-5.203993	-0.141677	1.656629
H	-2.752097	-1.247403	3.165198
H	-4.178056	-3.168909	3.558848
H	-5.527036	-2.406582	2.557600

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	1.431604
O1	C10	1.336019
O2	C10	1.208657
O3	C18	1.212285
C4	C5	1.489281
C4	C7	1.508596
C4	C8	1.509964
C4	C6	1.523659
C5	H23	1.088008
C5	C9	1.486605
C5	C6	1.517058
C6	H24	1.084205
C6	C10	1.472908
C7	H25	1.091883
C7	H27	1.087462
C7	H26	1.092012
C8	H28	1.092158
C8	H29	1.090115
C8	H30	1.091768
C9	H31	1.086837
C9	C11	1.335437
C11	C13	1.498363
C11	C14	1.498132
C12	H32	1.092193
C12	C16	1.510726
C12	C15	1.522198
C13	H34	1.093139
C13	H35	1.093464
C13	H33	1.090066
C14	H37	1.092997
C14	H38	1.088581
C14	H36	1.093759
C15	H40	1.090531
C15	H39	1.092442
C15	C18	1.510481
C16	C17	1.342248
C16	C19	1.482952
C17	C20	1.495058
C17	C18	1.468438
C19	H42	1.091384
C19	H43	1.093185
C19	H41	1.088401
C20	C21	1.501329
C20	H45	1.092219
C20	H44	1.092435
C21	H46	1.086554
C21	C22	1.326732
C22	H47	1.082819
C22	H48	1.084028

Solvation input


CPCM Dielectric	-0.02858751Eh
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	-965.42812195	Eh
Nuclear Repulsion	1810.61738221	Eh
Electronic Energy	-2776.04550416	Eh
One Electron Energy	-4907.30547021	Eh
Two Electron Energy	2131.25996604	Eh
Potential Energy	-1926.41902220	Eh
Kinetic Energy	960.99090024	Eh
Virial Ratio	2.00461734
Dispersion correction	-0.023431112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.97743	-18.15084	1.82659
y	-0.95961	1.30892	0.34932
z	7.86792	-7.19105	0.67687
μ [Debye]			5.03032

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42812195	Eh
Final Single Point Energy	-965.45155307
CPCM Dielectric	-0.02858751	Eh
Nuclear Repulsion	1810.61738221	Eh
Dispersion correction	-0.023431112	Eh

Report data

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