Bioallethrin_S_CONF350_octanol

Title:	Bioallethrin_S_CONF350_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454210
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_CONF350_octanol
O	-0.003918	-0.172357	-0.610773
O	0.200858	0.517638	-2.729038
O	-3.637173	-1.998328	1.560861
C	2.564457	1.474054	-0.159370
C	2.853466	0.002108	-0.167783
C	2.094506	0.620057	-1.325543
C	1.591467	2.007246	0.864263
C	3.670478	2.452266	-0.474104
C	4.203924	-0.547915	-0.410838
C	0.681693	0.328248	-1.635653
C	4.857717	-1.400941	0.384051
C	-1.385881	-0.507047	-0.771646
C	6.217219	-1.912355	0.013970
C	4.320899	-1.933131	1.678651
C	-1.725870	-1.712166	0.092391
C	-2.276875	0.603383	-0.266830
C	-3.162090	0.152718	0.636504
C	-2.948853	-1.282035	0.866055
C	-2.161489	1.976613	-0.814500
C	-4.282376	0.884542	1.303853
C	-5.565380	0.671792	0.553749
C	-6.605367	-0.012301	1.012921
H	2.239103	-0.567111	0.520775
H	2.668142	0.767642	-2.234407
H	2.145022	2.356976	1.738345
H	1.031742	2.859983	0.473418
H	0.879513	1.263453	1.214030
H	4.283705	2.634384	0.411032
H	4.331245	2.108363	-1.269411
H	3.252611	3.410941	-0.788201
H	4.694972	-0.227966	-1.325570
H	-1.598440	-0.700378	-1.825509
H	6.230918	-3.005527	-0.013892
H	6.546031	-1.548670	-0.959563
H	6.964565	-1.615164	0.754746
H	4.058740	-2.990563	1.586186
H	5.080946	-1.873939	2.460935
H	3.441051	-1.404377	2.039380
H	-0.921256	-1.937525	0.796825
H	-1.917988	-2.617493	-0.483853
H	-2.893025	2.655792	-0.381321
H	-2.305391	1.968261	-1.897095
H	-1.169647	2.396172	-0.632256
H	-4.388559	0.534485	2.332920
H	-4.055996	1.952099	1.352872
H	-5.606006	1.104545	-0.442011
H	-7.501421	-0.141109	0.418922
H	-6.603673	-0.466513	1.997022

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	1.330807
O1	C12	1.430985
O2	C10	1.209364
O3	C18	1.212277
C4	C5	1.500074
C4	C7	1.509579
C4	C6	1.519909
C4	C8	1.509715
C5	C6	1.516011
C5	H23	1.084234
C5	C9	1.478289
C6	H24	1.084838
C6	C10	1.475588
C7	H27	1.087402
C7	H25	1.092133
C7	H26	1.092343
C8	H30	1.091938
C8	H29	1.089677
C8	H28	1.092099
C9	H31	1.086384
C9	C11	1.336767
C11	C13	1.498916
C11	C14	1.499129
C12	H32	1.092330
C12	C15	1.521336
C12	C16	1.510551
C13	H34	1.090023
C13	H33	1.093613
C13	H35	1.093434
C14	H37	1.092311
C14	H38	1.088044
C14	H36	1.093362
C15	H40	1.090222
C15	C18	1.509721
C15	H39	1.092894
C16	C19	1.482908
C16	C17	1.342653
C17	C18	1.468564
C17	C20	1.495313
C19	H41	1.088151
C19	H43	1.092242
C19	H42	1.092149
C20	H45	1.092396
C20	C21	1.501339
C20	H44	1.092151
C21	H46	1.086491
C21	C22	1.326799
C22	H48	1.083866
C22	H47	1.082746

Solvation input


CPCM Dielectric	-0.03123498Eh
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	-965.42716198	Eh
Nuclear Repulsion	1802.72144468	Eh
Electronic Energy	-2768.14860666	Eh
One Electron Energy	-4891.25816533	Eh
Two Electron Energy	2123.10955867	Eh
Potential Energy	-1926.42208947	Eh
Kinetic Energy	960.99492749	Eh
Virial Ratio	2.00461213
Dispersion correction	-0.023297367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.72253	-16.18287	1.53966
y	6.22817	-5.01689	1.21127
z	5.94100	-5.71929	0.22171
μ [Debye]			5.01120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42716198	Eh
Final Single Point Energy	-965.45045935
CPCM Dielectric	-0.03123498	Eh
Nuclear Repulsion	1802.72144468	Eh
Dispersion correction	-0.023297367	Eh

Report data

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