Allethrin_CONF194_octanol

Title:	Allethrin_CONF194_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453322
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_CONF194_octanol
O	0.345519	0.877380	1.186970
O	-0.002719	0.280871	-0.940083
O	4.471696	1.415147	-1.130275
C	-2.842612	1.510658	-0.395293
C	-2.918591	0.019164	-0.276311
C	-1.855868	0.773817	0.495559
C	-2.402029	2.107937	-1.708778
C	-3.865112	2.354995	0.325119
C	-3.993269	-0.664593	0.478122
C	-0.436068	0.613033	0.137196
C	-4.916458	-1.482722	-0.036046
C	1.760955	0.742488	1.073620
C	-5.946222	-2.127801	0.841627
C	-5.025280	-1.824997	-1.490260
C	2.470471	1.769234	0.198820
C	2.232968	-0.596974	0.568786
C	3.269209	-0.463258	-0.273703
C	3.542060	0.959581	-0.496641
C	1.633175	-1.857042	1.072974
C	4.104162	-1.536753	-0.882293
C	5.320166	-1.904548	-0.081833
C	5.639941	-1.449120	1.123047
H	-2.541425	-0.511175	-1.145077
H	-2.036527	0.888635	1.558931
H	-3.280299	2.326396	-2.319808
H	-1.868607	3.048652	-1.555882
H	-1.760479	1.448047	-2.288225
H	-4.786317	2.419404	-0.257911
H	-4.123128	1.961086	1.307712
H	-3.491903	3.371386	0.465925
H	-4.021777	-0.477195	1.547956
H	2.094712	0.844460	2.109500
H	-5.903428	-3.217556	0.762696
H	-5.818080	-1.862470	1.891240
H	-6.956680	-1.836877	0.541825
H	-4.285511	-1.327017	-2.114460
H	-4.924014	-2.902341	-1.645780
H	-6.012781	-1.552135	-1.872209
H	2.901533	2.593405	0.767548
H	1.810381	2.205084	-0.554490
H	0.737232	-2.113869	0.501423
H	1.328629	-1.762160	2.116369
H	2.323709	-2.695503	0.992521
H	3.506780	-2.438503	-1.045908
H	4.428572	-1.226764	-1.880494
H	5.979345	-2.620704	-0.563463
H	6.543556	-1.780628	1.618944
H	5.029507	-0.732960	1.660336

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	1.335209
O1	C12	1.426360
O2	C10	1.207747
O3	C18	1.213777
C4	C5	1.498160
C4	C7	1.508674
C4	C6	1.519939
C4	C8	1.509107
C5	C6	1.514815
C5	C9	1.480414
C5	H23	1.085481
C6	C10	1.473128
C6	H24	1.084703
C7	H26	1.092182
C7	H27	1.087566
C7	H25	1.091989
C8	H28	1.092104
C8	H30	1.091862
C8	H29	1.089599
C9	H31	1.086497
C9	C11	1.336406
C11	C14	1.497909
C11	C13	1.498950
C12	C15	1.524105
C12	H32	1.093087
C12	C16	1.507253
C13	H33	1.093447
C13	H35	1.093409
C13	H34	1.090187
C14	H38	1.093388
C14	H37	1.093211
C14	H36	1.088516
C15	H39	1.090194
C15	H40	1.092319
C15	C18	1.512451
C16	C17	1.342186
C16	C19	1.483822
C17	C18	1.465817
C17	C20	1.489940
C19	H41	1.093318
C19	H43	1.089186
C19	H42	1.091066
C20	H45	1.094413
C20	H44	1.093978
C20	C21	1.501558
C21	H46	1.085985
C21	C22	1.327180
C22	H48	1.083602
C22	H47	1.082743

Solvation input


CPCM Dielectric	-0.03135570Eh
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	-965.42611912	Eh
Nuclear Repulsion	1807.40347787	Eh
Electronic Energy	-2772.82959699	Eh
One Electron Energy	-4901.38816117	Eh
Two Electron Energy	2128.55856418	Eh
Potential Energy	-1926.42204754	Eh
Kinetic Energy	960.99592842	Eh
Virial Ratio	2.00461000
Dispersion correction	-0.023255479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57603	21.32902	-2.24702
y	-7.13403	6.26075	-0.87327
z	0.98848	0.61403	1.60251
μ [Debye]			7.35794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42611912	Eh
Final Single Point Energy	-965.4493746
CPCM Dielectric	-0.0313557	Eh
Nuclear Repulsion	1807.40347787	Eh
Dispersion correction	-0.023255479	Eh

Report data

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