Bioallethrin_CONF187_water

Title:	Bioallethrin_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454033
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_CONF187_water
O	-0.454179	0.003368	0.790300
O	0.577332	-1.762622	-0.129978
O	-4.953991	0.723462	1.504988
C	2.950067	-0.670840	1.652822
C	3.181249	-0.353534	0.206959
C	1.855779	0.010713	0.845927
C	3.606157	0.178800	2.714055
C	2.816959	-2.117329	2.059395
C	4.080314	0.730176	-0.239947
C	0.628956	-0.696064	0.439568
C	5.068385	0.621075	-1.134662
C	-1.759228	-0.496844	0.481341
C	5.453043	-0.647927	-1.832273
C	5.898157	1.812410	-1.509711
C	-2.720732	-0.218135	1.627087
C	-2.334339	0.242454	-0.700744
C	-3.538693	0.766114	-0.421690
C	-3.893489	0.465593	0.968099
C	-1.618262	0.272056	-1.997153
C	-4.459794	1.489306	-1.342253
C	-5.342874	0.595418	-2.164216
C	-5.291872	-0.729735	-2.222608
H	3.131461	-1.219956	-0.443953
H	1.708924	1.058569	1.083557
H	3.626929	1.237173	2.457890
H	3.075896	0.080057	3.662836
H	4.635953	-0.145452	2.876686
H	3.793883	-2.501403	2.358532
H	2.148220	-2.223371	2.915881
H	2.448709	-2.757627	1.261052
H	3.907888	1.706670	0.203988
H	-1.706570	-1.564214	0.258360
H	4.874598	-1.515484	-1.520786
H	6.507249	-0.874365	-1.652928
H	5.342396	-0.542508	-2.914506
H	5.570847	2.719541	-1.002187
H	5.856183	1.994138	-2.586757
H	6.951350	1.650168	-1.266283
H	-2.281567	0.456986	2.365346
H	-3.034756	-1.119368	2.153608
H	-0.634328	0.734866	-1.894077
H	-1.450690	-0.745213	-2.357768
H	-2.169923	0.817008	-2.760131
H	-3.891202	2.132019	-2.020880
H	-5.093494	2.171846	-0.768896
H	-6.078241	1.119396	-2.766900
H	-5.973482	-1.281846	-2.856773
H	-4.583308	-1.314945	-1.648565

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	1.431370
O1	C10	1.336188
O2	C10	1.210204
O3	C18	1.216310
C4	C5	1.498215
C4	C8	1.508426
C4	C7	1.509489
C4	C6	1.520875
C5	H23	1.084828
C5	C9	1.477319
C5	C6	1.515858
C6	H24	1.084452
C6	C10	1.473009
C7	H27	1.091819
C7	H25	1.089131
C7	H26	1.091381
C8	H28	1.091502
C8	H29	1.091799
C8	H30	1.087631
C9	H31	1.086439
C9	C11	1.337424
C11	C14	1.499487
C11	C13	1.498329
C12	H32	1.091683
C12	C15	1.521480
C12	C16	1.508191
C13	H35	1.092970
C13	H34	1.093064
C13	H33	1.088245
C14	H37	1.093076
C14	H38	1.093067
C14	H36	1.089770
C15	H40	1.089980
C15	C18	1.509009
C15	H39	1.092557
C16	C19	1.481323
C16	C17	1.342594
C17	C20	1.489587
C17	C18	1.465506
C19	H43	1.087859
C19	H41	1.092220
C19	H42	1.092227
C20	H45	1.093698
C20	H44	1.094034
C20	C21	1.501496
C21	H46	1.085608
C21	C22	1.327419
C22	H47	1.082397
C22	H48	1.083540

Solvation input


CPCM Dielectric	-0.03670761Eh
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	-965.41904010	Eh
Nuclear Repulsion	1777.31202173	Eh
Electronic Energy	-2742.73106183	Eh
One Electron Energy	-4840.77500509	Eh
Two Electron Energy	2098.04394326	Eh
Potential Energy	-1926.40798908	Eh
Kinetic Energy	960.98894898	Eh
Virial Ratio	2.00460993
Dispersion correction	-0.022254367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.58888	-22.41637	2.17251
y	0.16924	0.36572	0.53496
z	-6.15323	5.40091	-0.75233
μ [Debye]			5.99992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4190401	Eh
Final Single Point Energy	-965.44129447
CPCM Dielectric	-0.03670761	Eh
Nuclear Repulsion	1777.31202173	Eh
Dispersion correction	-0.022254367	Eh

Report data

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