Allethrin_CONF286_octanol

Title:	Allethrin_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453351
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_CONF286_octanol
O	0.071523	-0.365079	0.748463
O	-0.164205	-2.563628	1.094672
O	3.893730	2.224606	0.906132
C	-2.917570	-0.306558	1.605634
C	-2.724286	-0.021855	0.144649
C	-2.104105	-1.263977	0.751170
C	-2.245233	0.597490	2.610365
C	-4.248081	-0.831021	2.088963
C	-3.805055	-0.178922	-0.852244
C	-0.649415	-1.475226	0.889276
C	-4.225669	0.753903	-1.712588
C	1.496401	-0.417858	0.866713
C	-5.312723	0.455072	-2.701217
C	-3.676039	2.146029	-1.792268
C	2.016818	0.832251	1.560479
C	2.138163	-0.401787	-0.499085
C	3.051873	0.575718	-0.606616
C	3.108136	1.338082	0.646533
C	1.792549	-1.427006	-1.512525
C	3.956534	0.866189	-1.754352
C	5.225217	0.062803	-1.764412
C	5.559546	-0.901918	-0.916499
H	-2.023224	0.780558	-0.055090
H	-2.613736	-2.197397	0.535693
H	-1.357700	1.092585	2.221414
H	-2.940778	1.381033	2.918523
H	-1.958507	0.045853	3.508390
H	-4.703549	-1.538864	1.397130
H	-4.132720	-1.338626	3.048772
H	-4.952525	-0.008799	2.232393
H	-4.286044	-1.152509	-0.887405
H	1.791338	-1.322387	1.403492
H	-5.657506	-0.577226	-2.638854
H	-6.175710	1.108730	-2.547813
H	-4.971088	0.632949	-3.724801
H	-4.488292	2.877367	-1.784611
H	-3.001273	2.400466	-0.976821
H	-3.136587	2.297956	-2.731603
H	2.395229	0.643785	2.565313
H	1.239967	1.597024	1.640439
H	0.730874	-1.389743	-1.767632
H	1.987041	-2.428402	-1.121802
H	2.361717	-1.305832	-2.432124
H	3.434600	0.701806	-2.701889
H	4.218928	1.928280	-1.755343
H	5.914988	0.320554	-2.562602
H	6.502590	-1.424026	-1.017599
H	4.922149	-1.211455	-0.096654

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	1.331167
O1	C12	1.430750
O2	C10	1.209229
O3	C18	1.212631
C4	C8	1.509612
C4	C5	1.500964
C4	C6	1.519370
C4	C7	1.509577
C5	C6	1.515044
C5	C9	1.478691
C5	H23	1.084090
C6	C10	1.476422
C6	H24	1.085093
C7	H25	1.088171
C7	H26	1.092101
C7	H27	1.092229
C8	H28	1.089553
C8	H29	1.091881
C8	H30	1.092182
C9	H31	1.086489
C9	C11	1.336888
C11	C13	1.499458
C11	C14	1.498818
C12	H32	1.092379
C12	C16	1.509146
C12	C15	1.521485
C13	H34	1.093411
C13	H35	1.093654
C13	H33	1.090139
C14	H36	1.093009
C14	H38	1.093819
C14	H37	1.088578
C15	H39	1.090140
C15	H40	1.093055
C15	C18	1.510674
C16	C19	1.482425
C16	C17	1.342365
C17	C18	1.467906
C17	C20	1.489994
C19	H42	1.092376
C19	H41	1.092530
C19	H43	1.088254
C20	H45	1.094024
C20	H44	1.094195
C20	C21	1.501695
C21	H46	1.085968
C21	C22	1.327185
C22	H48	1.083621
C22	H47	1.082659

Solvation input


CPCM Dielectric	-0.03098136Eh
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	-965.42737245	Eh
Nuclear Repulsion	1811.89682723	Eh
Electronic Energy	-2777.32419968	Eh
One Electron Energy	-4909.59131417	Eh
Two Electron Energy	2132.26711449	Eh
Potential Energy	-1926.40806622	Eh
Kinetic Energy	960.98069377	Eh
Virial Ratio	2.00462723
Dispersion correction	-0.023294171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.30516	17.57641	-1.72875
y	2.14976	-2.22766	-0.07790
z	-6.93311	5.99746	-0.93565
μ [Debye]			5.00036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42737245	Eh
Final Single Point Energy	-965.45066662
CPCM Dielectric	-0.03098136	Eh
Nuclear Repulsion	1811.89682723	Eh
Dispersion correction	-0.023294171	Eh

Report data

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