Bioallethrin_CONF426_water

Title:	Bioallethrin_CONF426_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454078
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_CONF426_water
O	-0.317440	-0.126494	1.021401
O	0.211138	0.671512	3.034214
O	-3.877500	2.481511	-0.229539
C	2.547717	-1.361726	1.193637
C	2.451658	-0.249054	0.191790
C	1.964879	-0.021884	1.610370
C	3.888214	-1.703603	1.798007
C	1.663855	-2.570767	1.012981
C	3.626948	0.506634	-0.288260
C	0.552683	0.203635	1.968929
C	3.910820	0.738070	-1.573467
C	-1.710639	0.072269	1.288265
C	3.055115	0.231684	-2.703978
C	5.110192	1.542895	-1.970145
C	-2.147500	1.528202	1.179271
C	-2.465764	-0.645986	0.203708
C	-3.325879	0.164067	-0.432705
C	-3.214301	1.520454	0.110032
C	-2.228571	-2.084256	-0.059230
C	-4.242315	-0.193883	-1.550314
C	-3.574832	-0.312519	-2.890099
C	-2.284406	-0.145846	-3.153034
H	1.666088	-0.386648	-0.543636
H	2.625199	0.560637	2.243743
H	3.755180	-2.235664	2.741564
H	4.452052	-2.355425	1.127688
H	4.499029	-0.824661	1.999655
H	2.204762	-3.333070	0.449323
H	1.393105	-3.007199	1.976197
H	0.746700	-2.360495	0.468026
H	4.292801	0.909082	0.469266
H	-1.959657	-0.359824	2.261025
H	2.113019	0.779967	-2.774860
H	2.803250	-0.823282	-2.593972
H	3.561252	0.346868	-3.662048
H	5.670764	1.901896	-1.107200
H	4.818524	2.410515	-2.568238
H	5.788485	0.955536	-2.594500
H	-1.329322	2.181133	0.867230
H	-2.542544	1.927006	2.113574
H	-2.092043	-2.637157	0.870804
H	-3.047243	-2.535831	-0.617443
H	-1.317924	-2.219601	-0.647461
H	-5.046007	0.544487	-1.625135
H	-4.745652	-1.141789	-1.333697
H	-4.245449	-0.571160	-3.703357
H	-1.905024	-0.272138	-4.158554
H	-1.557808	0.107954	-2.390662

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	1.432385
O1	C10	1.328122
O2	C10	1.212598
O3	C18	1.216048
C4	C6	1.519389
C4	C7	1.509661
C4	C5	1.500321
C4	C8	1.508519
C5	C6	1.516881
C5	H23	1.084852
C5	C9	1.477437
C6	H24	1.084673
C6	C10	1.474354
C7	H26	1.091839
C7	H25	1.091369
C7	H27	1.089172
C8	H30	1.087365
C8	H28	1.091511
C8	H29	1.091588
C9	C11	1.336377
C9	H31	1.085896
C11	C14	1.497862
C11	C13	1.505561
C12	C15	1.523965
C12	H32	1.093150
C12	C16	1.504117
C13	H35	1.089651
C13	H33	1.092329
C13	H34	1.090179
C14	H36	1.089861
C14	H37	1.093412
C14	H38	1.093111
C15	H39	1.092293
C15	H40	1.089966
C15	C18	1.510429
C16	C19	1.481222
C16	C17	1.342015
C17	C18	1.465196
C17	C20	1.488970
C19	H43	1.092525
C19	H41	1.090552
C19	H42	1.088919
C20	C21	1.501543
C20	H45	1.094896
C20	H44	1.093942
C21	C22	1.327446
C21	H46	1.085362
C22	H47	1.082105
C22	H48	1.083314

Solvation input


CPCM Dielectric	-0.03924243Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41611338	Eh
Nuclear Repulsion	1837.89983526	Eh
Electronic Energy	-2803.31594864	Eh
One Electron Energy	-4961.49904886	Eh
Two Electron Energy	2158.18310022	Eh
Potential Energy	-1926.41786338	Eh
Kinetic Energy	961.00175000	Eh
Virial Ratio	2.00459350
Dispersion correction	-0.024062363	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26869	-18.12907	1.13962
y	-11.82493	9.14568	-2.67925
z	-11.85361	10.99165	-0.86196
μ [Debye]			7.71807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41611338	Eh
Final Single Point Energy	-965.44017574
CPCM Dielectric	-0.03924243	Eh
Nuclear Repulsion	1837.89983526	Eh
Dispersion correction	-0.024062363	Eh

Report data

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