Allethrin_RR_CONF175_octanol

Title:	Allethrin_RR_CONF175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453519
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_CONF175_octanol
O	-0.150114	0.624644	-0.245693
O	1.036211	0.523720	-2.134003
O	-3.246378	-2.693139	-0.940550
C	3.303197	1.819625	-0.373070
C	3.497502	0.344919	-0.422668
C	2.136389	0.901359	-0.038463
C	3.856920	2.588976	0.802384
C	3.320021	2.608086	-1.659439
C	4.297983	-0.394685	0.587652
C	0.992131	0.678016	-0.935569
C	3.968669	-1.588343	1.087925
C	-1.349207	0.337731	-0.969657
C	4.823112	-2.273461	2.109595
C	2.722545	-2.324507	0.696803
C	-1.460631	-1.119848	-1.400487
C	-2.505983	0.564126	-0.028814
C	-3.323168	-0.506950	0.024407
C	-2.754971	-1.595618	-0.788876
C	-2.657993	1.862787	0.671133
C	-4.566903	-0.708893	0.753565
C	-5.474489	0.226764	1.041683
C	-6.734468	-0.035529	1.789935
H	3.527302	-0.067233	-1.429352
H	1.888536	0.851783	1.015765
H	3.305574	3.520275	0.945978
H	3.801127	2.027297	1.735162
H	4.903919	2.849907	0.633522
H	3.020387	2.022900	-2.525700
H	2.664527	3.479144	-1.596736
H	4.331438	2.973859	-1.848861
H	5.220105	0.073549	0.921567
H	-1.430265	1.020444	-1.821535
H	4.248451	-2.495738	3.012975
H	5.190598	-3.232748	1.735579
H	5.685144	-1.672213	2.399204
H	2.925667	-3.390348	0.570722
H	1.962791	-2.246434	1.480182
H	2.280423	-1.960855	-0.229525
H	-0.636091	-1.724801	-1.015171
H	-1.477337	-1.248324	-2.483182
H	-1.691769	2.305005	0.912682
H	-3.232221	1.761357	1.591598
H	-3.184055	2.580270	0.035124
H	-4.767601	-1.733219	1.056397
H	-5.324931	1.247561	0.704132
H	-7.608017	0.232663	1.191007
H	-6.828295	-1.081987	2.079788
H	-6.785404	0.574204	2.695395

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	1.429779
O1	C10	1.335478
O2	C10	1.209130
O3	C18	1.212039
C4	C6	1.522043
C4	C7	1.510034
C4	C8	1.508873
C4	C5	1.488278
C5	C6	1.519825
C5	H23	1.088196
C5	C9	1.486113
C6	H24	1.084106
C6	C10	1.471057
C7	H26	1.090262
C7	H27	1.092157
C7	H25	1.091751
C8	H30	1.092078
C8	H29	1.091946
C8	H28	1.087489
C9	H31	1.086762
C9	C11	1.335492
C11	C13	1.497755
C11	C14	1.499246
C12	H32	1.094698
C12	C16	1.508168
C12	C15	1.523997
C13	H35	1.090170
C13	H34	1.093236
C13	H33	1.093498
C14	H36	1.092324
C14	H38	1.088944
C14	H37	1.094077
C15	H40	1.090419
C15	H39	1.092842
C15	C18	1.508556
C16	C19	1.483089
C16	C17	1.348268
C17	C20	1.455792
C17	C18	1.472914
C19	H43	1.093632
C19	H42	1.089625
C19	H41	1.089721
C20	C21	1.334983
C20	H44	1.086844
C21	C22	1.488699
C21	H45	1.085511
C22	H46	1.092579
C22	H47	1.089905
C22	H48	1.092807

Solvation input


CPCM Dielectric	-0.02806787Eh
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	-965.43523539	Eh
Nuclear Repulsion	1789.85564251	Eh
Electronic Energy	-2755.29087790	Eh
One Electron Energy	-4866.07318764	Eh
Two Electron Energy	2110.78230974	Eh
Potential Energy	-1926.43182486	Eh
Kinetic Energy	960.99658947	Eh
Virial Ratio	2.00461879
Dispersion correction	-0.022249518	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.25951	-10.84637	0.41315
y	6.34166	-4.31374	2.02793
z	11.46294	-9.95756	1.50539
μ [Debye]			6.50490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43523539	Eh
Final Single Point Energy	-965.45748491
CPCM Dielectric	-0.02806787	Eh
Nuclear Repulsion	1789.85564251	Eh
Dispersion correction	-0.022249518	Eh

Report data

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