Allethrin_CONF171_octanol

Title:	Allethrin_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453311
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_CONF171_octanol
O	0.455806	0.035633	0.200276
O	-0.892105	0.323548	1.968053
O	4.228868	2.606895	-0.460230
C	-2.721440	-1.665990	0.349396
C	-3.218411	-0.264383	0.174122
C	-1.751111	-0.577469	-0.076283
C	-2.675781	-2.237371	1.745376
C	-3.025192	-2.709485	-0.699879
C	-4.072310	0.162942	-0.949721
C	-0.723013	-0.030492	0.826368
C	-5.063844	1.055290	-0.860178
C	1.588834	0.597566	0.865091
C	-5.881699	1.426082	-2.059064
C	-5.439184	1.740735	0.427971
C	2.010315	1.925006	0.248196
C	2.768068	-0.316717	0.666141
C	3.837598	0.342248	0.194082
C	3.477381	1.741583	-0.064479
C	2.667124	-1.754173	1.009611
C	5.200090	-0.193094	-0.080257
C	5.347936	-0.896112	-1.397687
C	4.382887	-1.167526	-2.267177
H	-3.398981	0.253868	1.110396
H	-1.449025	-0.628278	-1.116304
H	-2.572303	-1.480169	2.519352
H	-3.602290	-2.779552	1.945290
H	-1.852379	-2.946151	1.853903
H	-4.030640	-3.113449	-0.560684
H	-2.959814	-2.325450	-1.717565
H	-2.321812	-3.540971	-0.621574
H	-3.867144	-0.281160	-1.919032
H	1.382725	0.697441	1.933142
H	-5.816389	2.498813	-2.261492
H	-5.565725	0.894784	-2.957128
H	-6.941138	1.209587	-1.895205
H	-6.206596	2.496960	0.263378
H	-5.836670	1.038491	1.163721
H	-4.588507	2.242264	0.893025
H	1.850605	2.781215	0.904259
H	1.467967	2.120700	-0.680287
H	3.635920	-2.249244	0.999060
H	2.021432	-2.274780	0.299097
H	2.218324	-1.888832	1.995883
H	5.927757	0.623074	-0.039643
H	5.503020	-0.883430	0.714170
H	6.361392	-1.211379	-1.626243
H	4.602344	-1.684932	-3.192042
H	3.351489	-0.874424	-2.110738

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	1.428811
O1	C10	1.336405
O2	C10	1.207220
O3	C18	1.212484
C4	C5	1.497399
C4	C6	1.519085
C4	C7	1.509080
C4	C8	1.510670
C5	H23	1.085264
C5	C9	1.474711
C5	C6	1.521083
C6	H24	1.084196
C6	C10	1.473414
C7	H25	1.087705
C7	H27	1.091851
C7	H26	1.091945
C8	H29	1.089698
C8	H28	1.092469
C8	H30	1.091899
C9	C11	1.336953
C9	H31	1.085764
C11	C14	1.506666
C11	C13	1.497899
C12	C15	1.523254
C12	H32	1.092332
C12	C16	1.505353
C13	H33	1.093615
C13	H35	1.093678
C13	H34	1.090246
C14	H38	1.091539
C14	H36	1.089903
C14	H37	1.092003
C15	H39	1.090422
C15	H40	1.092940
C15	C18	1.511189
C16	C19	1.481365
C16	C17	1.342002
C17	C20	1.489375
C17	C18	1.467906
C19	H42	1.092145
C19	H43	1.091919
C19	H41	1.088013
C20	H44	1.094202
C20	C21	1.500571
C20	H45	1.095192
C21	H46	1.085691
C21	C22	1.327026
C22	H47	1.082241
C22	H48	1.083588

Solvation input


CPCM Dielectric	-0.02933444Eh
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	-965.42817312	Eh
Nuclear Repulsion	1780.78641342	Eh
Electronic Energy	-2746.21458655	Eh
One Electron Energy	-4847.70461975	Eh
Two Electron Energy	2101.49003321	Eh
Potential Energy	-1926.42219479	Eh
Kinetic Energy	960.99402167	Eh
Virial Ratio	2.00461413
Dispersion correction	-0.022107060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.08817	19.97902	-1.10916
y	-10.73769	8.84816	-1.88952
z	-3.80735	3.84176	0.03441
μ [Debye]			5.56980

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42817312	Eh
Final Single Point Energy	-965.45028018
CPCM Dielectric	-0.02933444	Eh
Nuclear Repulsion	1780.78641342	Eh
Dispersion correction	-0.022107060	Eh

Report data

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