Allethrin_RS_CONF190_octanol

Title:	Allethrin_RS_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453723
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_CONF190_octanol
O	0.340454	0.602677	0.392879
O	0.788296	1.854158	2.179064
O	-3.991224	2.019222	-0.482674
C	3.006770	1.446634	-0.769927
C	3.311028	0.238233	0.048588
C	2.545496	1.408488	0.676449
C	2.037261	1.392236	-1.925743
C	4.146678	2.406095	-1.028336
C	2.705332	-1.091975	-0.203664
C	1.157335	1.317594	1.157845
C	2.729282	-2.111194	0.659769
C	-1.026584	0.492658	0.797578
C	3.304522	-2.009893	2.038988
C	2.182322	-3.457261	0.295504
C	-1.838097	1.770071	0.611844
C	-1.678693	-0.520489	-0.106964
C	-2.804234	-0.044966	-0.661218
C	-3.022687	1.337933	-0.221348
C	-1.094938	-1.874011	-0.262789
C	-3.772891	-0.769136	-1.543100
C	-4.747143	-1.573922	-0.734431
C	-4.899025	-2.888836	-0.830748
H	4.328421	0.191947	0.427604
H	3.136801	2.014188	1.353430
H	1.273016	0.625399	-1.842985
H	1.529996	2.351248	-2.047686
H	2.589920	1.199050	-2.847491
H	4.844636	2.445981	-0.191017
H	4.709184	2.104867	-1.914465
H	3.774907	3.418348	-1.200413
H	2.262593	-1.258769	-1.181024
H	-1.068043	0.137564	1.832027
H	4.232723	-2.581772	2.117666
H	2.619109	-2.437139	2.774264
H	3.518255	-0.986826	2.342549
H	1.806614	-3.488541	-0.727214
H	1.368585	-3.748247	0.964928
H	2.949847	-4.230200	0.393189
H	-1.276547	2.529822	0.061948
H	-2.161350	2.219810	1.550465
H	-0.857849	-2.303757	0.711778
H	-1.764435	-2.555590	-0.781985
H	-0.158989	-1.831178	-0.822460
H	-3.241708	-1.418364	-2.241882
H	-4.318759	-0.036418	-2.144494
H	-5.349660	-1.017203	-0.022343
H	-5.616706	-3.420111	-0.218427
H	-4.322333	-3.483012	-1.530513

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	1.429922
O1	C10	1.327996
O2	C10	1.211189
O3	C18	1.212646
C4	C8	1.512194
C4	C6	1.518628
C4	C5	1.490897
C4	C7	1.509575
C5	H23	1.086685
C5	C6	1.532888
C5	C9	1.483224
C6	H24	1.083890
C6	C10	1.472072
C7	H25	1.085798
C7	H27	1.091958
C7	H26	1.091738
C8	H28	1.090798
C8	H30	1.092007
C8	H29	1.091960
C9	C11	1.336001
C9	H31	1.085850
C11	C13	1.497801
C11	C14	1.497915
C12	C15	1.524741
C12	H32	1.094484
C12	C16	1.506622
C13	H35	1.088346
C13	H33	1.093066
C13	H34	1.092228
C14	H36	1.089994
C14	H38	1.093651
C14	H37	1.093146
C15	H40	1.089847
C15	C18	1.511359
C15	H39	1.093136
C16	C17	1.341701
C16	C19	1.482253
C17	C18	1.467521
C17	C20	1.496808
C19	H41	1.091180
C19	H43	1.091360
C19	H42	1.087355
C20	C21	1.500264
C20	H44	1.091764
C20	H45	1.093857
C21	H46	1.086293
C21	C22	1.327156
C22	H48	1.084108
C22	H47	1.082708

Solvation input


CPCM Dielectric	-0.03027494Eh
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	-965.42349749	Eh
Nuclear Repulsion	1866.71098423	Eh
Electronic Energy	-2832.13448172	Eh
One Electron Energy	-5019.19251306	Eh
Two Electron Energy	2187.05803134	Eh
Potential Energy	-1926.42595759	Eh
Kinetic Energy	961.00246010	Eh
Virial Ratio	2.00460044
Dispersion correction	-0.025804754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.16914	-12.20915	1.95999
y	-14.65187	12.61707	-2.03480
z	-5.16909	4.51403	-0.65506
μ [Debye]			7.37169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42349749	Eh
Final Single Point Energy	-965.44930224
CPCM Dielectric	-0.03027494	Eh
Nuclear Repulsion	1866.71098423	Eh
Dispersion correction	-0.025804754	Eh

Report data

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