Allethrin_RS_CONF235_octanol

Title:	Allethrin_RS_CONF235_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453742
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF235_octanol
O	0.081165	0.930867	0.661265
O	1.017672	2.174440	-0.935012
O	-2.418575	-1.976863	-1.512366
C	3.753354	1.420007	0.310714
C	3.187795	0.030380	0.325120
C	2.358940	1.215995	0.827573
C	4.043522	2.121882	-0.994603
C	4.780082	1.734821	1.375215
C	2.795691	-0.683252	-0.916757
C	1.123361	1.523772	0.074769
C	1.978458	-1.740367	-0.960319
C	-1.193500	1.018828	0.010304
C	1.319274	-2.331180	0.248184
C	1.668277	-2.432937	-2.251843
C	-1.279955	0.148011	-1.237971
C	-2.183446	0.413687	0.974747
C	-2.712795	-0.724477	0.502857
C	-2.175495	-0.999004	-0.837330
C	-2.472039	1.085618	2.263583
C	-3.715829	-1.614978	1.150071
C	-5.144079	-1.223063	0.903658
C	-5.568992	-0.132982	0.277182
H	3.542562	-0.609671	1.127730
H	2.225313	1.253180	1.904278
H	5.059945	1.881870	-1.313918
H	3.375622	1.853053	-1.807795
H	3.989090	3.204736	-0.870130
H	4.809572	2.805822	1.586448
H	4.568039	1.218547	2.312950
H	5.778192	1.433446	1.050985
H	3.226913	-0.333009	-1.849708
H	-1.430085	2.067353	-0.188781
H	1.413652	-1.714619	1.139935
H	1.746465	-3.312002	0.475823
H	0.255243	-2.498914	0.066116
H	1.982077	-3.480088	-2.220472
H	2.159785	-1.961087	-3.102649
H	0.591403	-2.441549	-2.442679
H	-0.314420	-0.212183	-1.595875
H	-1.744372	0.689435	-2.065267
H	-3.165024	0.520304	2.883848
H	-1.556774	1.253052	2.835105
H	-2.908601	2.070756	2.080197
H	-3.548368	-1.659325	2.230530
H	-3.571969	-2.640504	0.796835
H	-5.877342	-1.919521	1.299024
H	-6.627715	0.059161	0.158410
H	-4.894330	0.603233	-0.143528

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	1.433966
O1	C10	1.334798
O2	C10	1.205901
O3	C18	1.212835
C4	C6	1.501051
C4	C8	1.512098
C4	C7	1.510192
C4	C5	1.500376
C5	C6	1.531386
C5	C9	1.485017
C5	H23	1.086144
C6	H24	1.085602
C6	C10	1.479221
C7	H27	1.091343
C7	H25	1.092101
C7	H26	1.086113
C8	H28	1.092031
C8	H30	1.091868
C8	H29	1.091260
C9	H31	1.085827
C9	C11	1.336884
C11	C14	1.497965
C11	C13	1.498020
C12	H32	1.093166
C12	C15	1.524463
C12	C16	1.508754
C13	H34	1.093766
C13	H33	1.088244
C13	H35	1.092449
C14	H36	1.093609
C14	H37	1.089997
C14	H38	1.093686
C15	H40	1.092356
C15	H39	1.090914
C15	C18	1.509354
C16	C19	1.481849
C16	C17	1.341010
C17	C20	1.489280
C17	C18	1.469747
C19	H42	1.091962
C19	H43	1.093030
C19	H41	1.088364
C20	H44	1.094258
C20	H45	1.094155
C20	C21	1.501404
C21	H46	1.085837
C21	C22	1.327140
C22	H47	1.082553
C22	H48	1.083595

Solvation input


CPCM Dielectric	-0.02928751Eh
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	-965.42348700	Eh
Nuclear Repulsion	1890.22371051	Eh
Electronic Energy	-2855.64719751	Eh
One Electron Energy	-5067.02712445	Eh
Two Electron Energy	2211.37992694	Eh
Potential Energy	-1926.41691052	Eh
Kinetic Energy	960.99342352	Eh
Virial Ratio	2.00460988
Dispersion correction	-0.026920445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.92383	-8.66772	0.25610
y	-1.90817	2.48921	0.58103
z	4.02229	-1.85998	2.16230
μ [Debye]			5.72822

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.423487	Eh
Final Single Point Energy	-965.45040745
CPCM Dielectric	-0.02928751	Eh
Nuclear Repulsion	1890.22371051	Eh
Dispersion correction	-0.026920445	Eh

Report data

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