Bioallethrin_CONF299_octanol

Title:	Bioallethrin_CONF299_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453980
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_CONF299_octanol
O	-0.116392	0.223073	1.335709
O	0.232272	-0.201018	-0.832973
O	-3.626976	2.083283	-1.255111
C	2.718907	-1.729507	0.417671
C	3.150753	-0.480315	-0.268589
C	2.023880	-0.411596	0.743252
C	3.562116	-2.295871	1.534050
C	2.009543	-2.791449	-0.386382
C	4.449625	0.184688	0.010611
C	0.648828	-0.128637	0.298631
C	4.691848	1.485451	-0.171058
C	-1.499826	0.507127	1.133906
C	3.656392	2.456745	-0.647803
C	6.043041	2.073658	0.098368
C	-1.816682	1.764806	0.330858
C	-2.280184	-0.598252	0.464423
C	-3.141622	-0.108131	-0.441207
C	-2.963816	1.343225	-0.559383
C	-2.129052	-2.004065	0.911824
C	-4.200276	-0.824910	-1.216875
C	-5.524337	-0.723529	-0.514656
C	-6.566262	-0.031652	-0.958391
H	2.807470	-0.399396	-1.297312
H	2.272750	-0.001809	1.715694
H	4.355539	-2.932707	1.137227
H	4.029392	-1.522608	2.143772
H	2.950424	-2.909893	2.197759
H	1.315957	-3.361869	0.235092
H	1.453995	-2.389868	-1.230998
H	2.741629	-3.495590	-0.786663
H	5.261589	-0.448110	0.358275
H	-1.873907	0.612251	2.155191
H	2.690144	1.996265	-0.848410
H	3.985653	2.953885	-1.564024
H	3.501774	3.248151	0.090804
H	5.985096	2.862020	0.853759
H	6.455730	2.538955	-0.800663
H	6.755814	1.326301	0.447228
H	-0.980098	2.096805	-0.286309
H	-2.104844	2.606330	0.961475
H	-1.094087	-2.345256	0.834971
H	-2.408929	-2.096921	1.965076
H	-2.750013	-2.688839	0.337085
H	-3.927839	-1.876099	-1.338712
H	-4.275303	-0.397492	-2.219527
H	-5.594578	-1.250216	0.433283
H	-7.493315	0.010363	-0.400388
H	-6.536560	0.513734	-1.894889

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	1.426640
O1	C10	1.335961
O2	C10	1.208009
O3	C18	1.213056
C4	C7	1.509328
C4	C6	1.525108
C4	C8	1.509112
C4	C5	1.489270
C5	H23	1.087503
C5	C6	1.516043
C5	C9	1.485682
C6	H24	1.084207
C6	C10	1.472590
C7	H26	1.089974
C7	H25	1.092039
C7	H27	1.091650
C8	H28	1.092095
C8	H30	1.091783
C8	H29	1.087785
C9	C11	1.335537
C9	H31	1.086549
C11	C13	1.497620
C11	C14	1.498099
C12	C15	1.525464
C12	H32	1.092708
C12	C16	1.509645
C13	H34	1.093171
C13	H33	1.089000
C13	H35	1.093513
C14	H36	1.093384
C14	H38	1.090088
C14	H37	1.093193
C15	H39	1.091325
C15	H40	1.090357
C15	C18	1.512011
C16	C17	1.342557
C16	C19	1.483010
C17	C18	1.466975
C17	C20	1.495387
C19	H43	1.088500
C19	H41	1.092461
C19	H42	1.093752
C20	H44	1.092733
C20	C21	1.502174
C20	H45	1.092532
C21	H46	1.086702
C21	C22	1.327103
C22	H48	1.084139
C22	H47	1.082848

Solvation input


CPCM Dielectric	-0.03131377Eh
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	-965.42544291	Eh
Nuclear Repulsion	1819.86052261	Eh
Electronic Energy	-2785.28596552	Eh
One Electron Energy	-4926.35292631	Eh
Two Electron Energy	2141.06696079	Eh
Potential Energy	-1926.41444995	Eh
Kinetic Energy	960.98900704	Eh
Virial Ratio	2.00461653
Dispersion correction	-0.023766506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.75058	-15.21016	1.54042
y	-6.74483	5.34412	-1.40071
z	2.94573	-0.87965	2.06608
μ [Debye]			7.45555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42544291	Eh
Final Single Point Energy	-965.44920941
CPCM Dielectric	-0.03131377	Eh
Nuclear Repulsion	1819.86052261	Eh
Dispersion correction	-0.023766506	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License