Bioallethrin_CONF226_water

Title:	Bioallethrin_CONF226_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454046
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_CONF226_water
O	-0.438545	0.000755	0.308929
O	0.683600	1.873017	0.779116
O	-4.652595	1.457082	-0.905800
C	2.770537	0.598748	-1.205679
C	3.233871	0.364811	0.198672
C	1.818639	-0.006599	-0.184049
C	3.233598	-0.337133	-2.294795
C	2.597182	2.020313	-1.678462
C	4.181356	-0.720986	0.546216
C	0.670252	0.740854	0.351550
C	5.462674	-0.555583	0.886815
C	-1.648919	0.569402	0.815063
C	6.149224	0.773803	0.953855
C	6.327083	-1.730981	1.228238
C	-2.340821	1.512330	-0.161743
C	-2.616921	-0.563978	1.025238
C	-3.796410	-0.326788	0.430760
C	-3.733115	0.943615	-0.298388
C	-2.220738	-1.738276	1.837065
C	-5.021897	-1.181128	0.408815
C	-5.059978	-2.004189	-0.845964
C	-5.940409	-1.845982	-1.825712
H	3.317239	1.270656	0.791834
H	1.632999	-1.066422	-0.320858
H	4.231460	-0.056729	-2.638294
H	3.274420	-1.375865	-1.969024
H	2.562331	-0.285326	-3.153805
H	3.518100	2.352506	-2.161706
H	1.795457	2.097659	-2.415506
H	2.385843	2.718893	-0.872436
H	3.790198	-1.733749	0.507998
H	-1.448266	1.056750	1.773551
H	5.499389	1.613041	0.712732
H	6.993157	0.799748	0.259708
H	6.566757	0.945878	1.949121
H	6.720451	-1.645834	2.244456
H	7.194857	-1.785029	0.566063
H	5.786589	-2.674359	1.154272
H	-1.852978	1.510471	-1.139546
H	-2.374601	2.545268	0.184471
H	-3.070747	-2.365054	2.098937
H	-1.506895	-2.358961	1.291221
H	-1.724007	-1.422673	2.756213
H	-5.912919	-0.552574	0.471174
H	-5.031260	-1.839076	1.280357
H	-4.285669	-2.760493	-0.936086
H	-5.915007	-2.465218	-2.712778
H	-6.723861	-1.098833	-1.772974

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	1.333789
O1	C12	1.429873
O2	C10	1.210283
O3	C18	1.215747
C4	C6	1.521934
C4	C5	1.497200
C4	C8	1.508119
C4	C7	1.508798
C5	C6	1.512383
C5	H23	1.085977
C5	C9	1.482387
C6	H24	1.084621
C6	C10	1.471171
C7	H26	1.089384
C7	H27	1.091413
C7	H25	1.091946
C8	H28	1.091772
C8	H30	1.087362
C8	H29	1.091778
C9	C11	1.336092
C9	H31	1.086349
C11	C14	1.498444
C11	C13	1.497702
C12	H32	1.093832
C12	C15	1.523808
C12	C16	1.505241
C13	H35	1.092931
C13	H34	1.093040
C13	H33	1.088460
C14	H36	1.093018
C14	H37	1.092899
C14	H38	1.089755
C15	H40	1.089939
C15	H39	1.092746
C15	C18	1.510163
C16	C19	1.481553
C16	C17	1.341960
C17	C18	1.466147
C17	C20	1.494054
C19	H43	1.091412
C19	H42	1.092139
C19	H41	1.088091
C20	H44	1.092195
C20	C21	1.501116
C20	H45	1.092048
C21	H46	1.086127
C21	C22	1.326685
C22	H48	1.083887
C22	H47	1.082120

Solvation input


CPCM Dielectric	-0.03785467Eh
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	-965.41901949	Eh
Nuclear Repulsion	1767.05814182	Eh
Electronic Energy	-2732.47716131	Eh
One Electron Energy	-4820.42603010	Eh
Two Electron Energy	2087.94886879	Eh
Potential Energy	-1926.43153764	Eh
Kinetic Energy	961.01251815	Eh
Virial Ratio	2.00458527
Dispersion correction	-0.021952833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.46794	-21.54665	1.92129
y	-8.21853	6.22972	-1.98881
z	-2.17195	3.04046	0.86851
μ [Debye]			7.36728

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41901949	Eh
Final Single Point Energy	-965.44097233
CPCM Dielectric	-0.03785467	Eh
Nuclear Repulsion	1767.05814182	Eh
Dispersion correction	-0.021952833	Eh

Report data

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