Allethrin_RR_CONF84_octanol

Title:	Allethrin_RR_CONF84_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453555
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_RR_CONF84_octanol
O	-0.103976	-0.138331	-0.175153
O	0.988372	0.643096	-1.970931
O	-3.792119	-2.916190	-0.210963
C	2.850983	1.930874	0.207885
C	3.471054	0.683029	-0.319374
C	2.038931	0.643591	0.178383
C	3.238142	2.407548	1.587122
C	2.533746	3.060866	-0.740292
C	4.530011	-0.053177	0.420005
C	0.952613	0.406476	-0.786521
C	4.590478	-1.379912	0.561256
C	-1.247810	-0.531825	-0.939344
C	5.701128	-2.033524	1.325396
C	3.572722	-2.321878	-0.006401
C	-1.603479	-1.987921	-0.685590
C	-2.444273	0.258148	-0.481458
C	-3.468923	-0.544947	-0.129866
C	-3.067772	-1.950936	-0.321227
C	-2.396492	1.739284	-0.515901
C	-4.814836	-0.213182	0.314233
C	-5.163031	0.860064	1.027996
C	-6.555539	1.162724	1.459190
H	3.554712	0.649481	-1.403718
H	1.884046	0.181729	1.146807
H	3.415933	1.585680	2.281230
H	4.149107	3.008736	1.543121
H	2.451997	3.034392	2.012804
H	2.366037	2.731772	-1.762989
H	1.648452	3.610085	-0.413963
H	3.366542	3.766310	-0.759403
H	5.320531	0.549328	0.859866
H	-1.068127	-0.341972	-1.999808
H	6.269225	-2.715473	0.687380
H	6.396801	-1.307151	1.745820
H	5.307024	-2.637551	2.147253
H	2.865317	-1.841580	-0.679147
H	4.062184	-3.125517	-0.561897
H	3.002118	-2.804159	0.792194
H	-1.037921	-2.397628	0.155168
H	-1.425845	-2.634407	-1.545350
H	-1.740983	2.090755	-1.313854
H	-2.003125	2.142256	0.420453
H	-3.386207	2.172018	-0.663349
H	-5.585280	-0.932921	0.050875
H	-4.402049	1.564412	1.348902
H	-7.261366	0.400097	1.130616
H	-6.620151	1.242623	2.546826
H	-6.885798	2.125336	1.061160

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	1.430798
O1	C10	1.336774
O2	C10	1.208344
O3	C18	1.211838
C4	C6	1.522300
C4	C7	1.509770
C4	C8	1.508828
C4	C5	1.489835
C5	C6	1.516672
C5	H23	1.088084
C5	C9	1.486631
C6	H24	1.084044
C6	C10	1.472192
C7	H26	1.092346
C7	H25	1.090350
C7	H27	1.091862
C8	H29	1.091731
C8	H30	1.091589
C8	H28	1.087354
C9	H31	1.086928
C9	C11	1.335602
C11	C14	1.498453
C11	C13	1.498220
C12	H32	1.092206
C12	C16	1.505072
C12	C15	1.520233
C13	H33	1.093093
C13	H35	1.093442
C13	H34	1.090108
C14	H37	1.092696
C14	H36	1.087978
C14	H38	1.093589
C15	H40	1.090268
C15	C18	1.509398
C15	H39	1.092973
C16	C17	1.348513
C16	C19	1.482307
C17	C20	1.455601
C17	C18	1.474566
C19	H42	1.092649
C19	H41	1.090850
C19	H43	1.090200
C20	H44	1.086722
C20	C21	1.335123
C21	C22	1.488828
C21	H45	1.085440
C22	H46	1.089841
C22	H48	1.092758
C22	H47	1.092479

Solvation input


CPCM Dielectric	-0.02724268Eh
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	-965.43474577	Eh
Nuclear Repulsion	1785.21440903	Eh
Electronic Energy	-2750.64915480	Eh
One Electron Energy	-4856.60533151	Eh
Two Electron Energy	2105.95617671	Eh
Potential Energy	-1926.44129351	Eh
Kinetic Energy	961.00654774	Eh
Virial Ratio	2.00460787
Dispersion correction	-0.022177599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.62366	-12.65760	0.96606
y	9.67660	-8.06100	1.61560
z	8.48263	-7.53451	0.94812
μ [Debye]			5.35733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43474577	Eh
Final Single Point Energy	-965.45692337
CPCM Dielectric	-0.02724268	Eh
Nuclear Repulsion	1785.21440903	Eh
Dispersion correction	-0.022177599	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License