Allethrin_RS_CONF99_octanol

Title:	Allethrin_RS_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453775
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_CONF99_octanol
O	-0.066077	0.285050	0.296558
O	1.227062	-1.197089	-0.775079
O	-4.469778	0.002369	1.595838
C	3.334678	1.079190	-0.891734
C	3.560513	0.416004	0.420553
C	2.147864	0.864912	0.031623
C	3.476218	0.310512	-2.182086
C	3.767116	2.521290	-1.020895
C	3.922218	-1.016836	0.549099
C	1.098682	-0.135811	-0.213966
C	3.643561	-1.769861	1.615732
C	-1.219856	-0.555442	0.220932
C	2.857554	-1.260866	2.786980
C	4.056429	-3.207088	1.689464
C	-2.074790	-0.372398	1.467059
C	-2.108905	-0.144019	-0.928745
C	-3.369324	0.079146	-0.523311
C	-3.457468	-0.082365	0.933817
C	-1.569132	-0.064016	-2.307553
C	-4.564562	0.477386	-1.327467
C	-4.804219	1.955244	-1.217646
C	-5.840404	2.510647	-0.602745
H	3.979720	1.056154	1.193345
H	1.793826	1.753558	0.540881
H	4.502524	0.399239	-2.544714
H	3.252185	-0.748644	-2.096752
H	2.822539	0.726714	-2.951339
H	3.658314	3.065789	-0.081832
H	4.815771	2.582805	-1.319451
H	3.176064	3.041414	-1.777454
H	4.467396	-1.467010	-0.275127
H	-0.914284	-1.597016	0.096935
H	3.222714	-1.687896	3.723314
H	1.806477	-1.554616	2.701287
H	2.884826	-0.175819	2.882546
H	3.187281	-3.856079	1.828938
H	4.713448	-3.385595	2.544900
H	4.578072	-3.533494	0.789668
H	-1.735240	0.479229	2.061727
H	-2.079274	-1.244915	2.121073
H	-1.097583	-1.005848	-2.595061
H	-2.340012	0.171243	-3.038903
H	-0.799505	0.708394	-2.379892
H	-5.442016	-0.069476	-0.974066
H	-4.419326	0.204050	-2.375121
H	-4.045480	2.590737	-1.665788
H	-5.952383	3.586180	-0.547354
H	-6.615834	1.915050	-0.134724

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	1.429459
O1	C10	1.339560
O2	C10	1.207328
O3	C18	1.212528
C4	C8	1.511072
C4	C5	1.487587
C4	C6	1.518891
C4	C7	1.508611
C5	H23	1.087536
C5	C6	1.532437
C5	C9	1.483369
C6	H24	1.083687
C6	C10	1.470559
C7	H25	1.092097
C7	H27	1.091911
C7	H26	1.085948
C8	H28	1.090943
C8	H29	1.092061
C8	H30	1.091903
C9	H31	1.085921
C9	C11	1.335066
C11	C14	1.497170
C11	C13	1.499568
C12	H32	1.092532
C12	C15	1.522252
C12	C16	1.510442
C13	H35	1.089589
C13	H34	1.094712
C13	H33	1.091979
C14	H36	1.093646
C14	H37	1.093302
C14	H38	1.090085
C15	H40	1.090431
C15	C18	1.510055
C15	H39	1.092791
C16	C17	1.342697
C16	C19	1.482858
C17	C20	1.494609
C17	C18	1.468699
C19	H41	1.091818
C19	H43	1.092784
C19	H42	1.088336
C20	C21	1.501186
C20	H45	1.092422
C20	H44	1.092646
C21	C22	1.326746
C21	H46	1.086447
C22	H47	1.082764
C22	H48	1.084007

Solvation input


CPCM Dielectric	-0.03024323Eh
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	-965.42544551	Eh
Nuclear Repulsion	1820.10294147	Eh
Electronic Energy	-2785.52838698	Eh
One Electron Energy	-4926.72768786	Eh
Two Electron Energy	2141.19930087	Eh
Potential Energy	-1926.42006946	Eh
Kinetic Energy	960.99462395	Eh
Virial Ratio	2.00461066
Dispersion correction	-0.023537747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.38096	-14.72645	1.65451
y	1.27839	-0.78790	0.49049
z	-3.63201	2.86195	-0.77005
μ [Debye]			4.80323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42544551	Eh
Final Single Point Energy	-965.44898326
CPCM Dielectric	-0.03024323	Eh
Nuclear Repulsion	1820.10294147	Eh
Dispersion correction	-0.023537747	Eh

Report data

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