Bioallethrin_S_CONF223_water

Title:	Bioallethrin_S_CONF223_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454266
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_CONF223_water
O	-0.354037	-0.415537	-1.719205
O	-0.123162	-0.062886	0.478902
O	-3.938268	-2.134278	0.817109
C	2.430514	1.480107	-0.563710
C	2.822762	0.192275	0.094244
C	1.756684	0.181860	-0.983645
C	1.678563	2.502483	0.253087
C	3.340925	2.107747	-1.591672
C	4.109736	-0.480777	-0.167442
C	0.356468	-0.104366	-0.631105
C	4.910978	-1.047308	0.741271
C	-1.756443	-0.666062	-1.599915
C	6.191946	-1.706727	0.325234
C	4.642306	-1.094201	2.214517
C	-2.152392	-1.908945	-0.810020
C	-2.527479	0.468127	-0.972298
C	-3.421383	0.018329	-0.077186
C	-3.268282	-1.429254	0.086140
C	-2.294345	1.864147	-1.410786
C	-4.402334	0.793606	0.741015
C	-3.842479	1.061563	2.108030
C	-4.314791	0.537134	3.231764
H	2.430166	0.078914	1.098955
H	2.058816	-0.187212	-1.957508
H	1.113794	2.068883	1.075286
H	2.386293	3.212056	0.685832
H	0.986626	3.071817	-0.371498
H	4.131735	2.679339	-1.101882
H	3.813818	1.377518	-2.246581
H	2.779407	2.798359	-2.223262
H	4.423053	-0.520707	-1.206537
H	-2.073539	-0.760624	-2.640439
H	6.211663	-2.754753	0.635271
H	6.343335	-1.671354	-0.753402
H	7.051053	-1.228809	0.803108
H	5.483299	-0.670072	2.768417
H	3.745060	-0.559450	2.518656
H	4.543733	-2.128770	2.553295
H	-1.338834	-2.315471	-0.207442
H	-2.503192	-2.715744	-1.454648
H	-2.246851	1.926655	-2.499238
H	-1.339357	2.238274	-1.032419
H	-3.070973	2.539584	-1.057382
H	-4.635603	1.739518	0.247002
H	-5.338361	0.236686	0.824390
H	-2.977734	1.717966	2.142748
H	-3.863829	0.756961	4.190946
H	-5.170561	-0.128067	3.235984

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	1.429593
O1	C10	1.336266
O2	C10	1.209910
O3	C18	1.216658
C4	C5	1.498424
C4	C7	1.509252
C4	C8	1.509797
C4	C6	1.521788
C5	H23	1.084632
C5	C6	1.516072
C5	C9	1.475731
C6	H24	1.084392
C6	C10	1.472010
C7	H27	1.092257
C7	H26	1.091624
C7	H25	1.087651
C8	H28	1.091784
C8	H29	1.088930
C8	H30	1.091400
C9	C11	1.337425
C9	H31	1.086039
C11	C14	1.498278
C11	C13	1.499600
C12	C15	1.524948
C12	H32	1.091871
C12	C16	1.508239
C13	H34	1.089782
C13	H33	1.093101
C13	H35	1.093085
C14	H36	1.092685
C14	H37	1.087892
C14	H38	1.093078
C15	H39	1.090981
C15	H40	1.090656
C15	C18	1.509443
C16	C19	1.481720
C16	C17	1.342612
C17	C18	1.464791
C17	C20	1.494246
C19	H42	1.093222
C19	H41	1.091279
C19	H43	1.088237
C20	H45	1.092363
C20	H44	1.092343
C20	C21	1.501322
C21	H46	1.086211
C21	C22	1.326982
C22	H47	1.082461
C22	H48	1.083906

Solvation input


CPCM Dielectric	-0.04096434Eh
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	-965.41659321	Eh
Nuclear Repulsion	1822.61782347	Eh
Electronic Energy	-2788.03441668	Eh
One Electron Energy	-4932.17318248	Eh
Two Electron Energy	2144.13876581	Eh
Potential Energy	-1926.41787038	Eh
Kinetic Energy	961.00127717	Eh
Virial Ratio	2.00459450
Dispersion correction	-0.023334888	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.16340	-19.46991	1.69349
y	9.90480	-8.22921	1.67560
z	3.03298	-5.27493	-2.24195
μ [Debye]			8.31516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41659321	Eh
Final Single Point Energy	-965.4399281
CPCM Dielectric	-0.04096434	Eh
Nuclear Repulsion	1822.61782347	Eh
Dispersion correction	-0.023334888	Eh

Report data

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