Allethrin_RR_CONF43_octanol

Title:	Allethrin_RR_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453536
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_CONF43_octanol
O	-0.133441	0.594669	-0.258386
O	1.097524	0.262870	-2.090877
O	-3.672589	-2.285985	-0.959898
C	3.248454	1.749982	-0.293818
C	3.554236	0.295086	-0.402563
C	2.161499	0.724950	0.005721
C	3.747378	2.517965	0.906046
C	3.184587	2.584400	-1.549288
C	4.435943	-0.403113	0.569312
C	1.028386	0.502854	-0.908026
C	4.240687	-1.637703	1.040043
C	-1.333231	0.404860	-1.013148
C	5.201272	-2.263333	2.004613
C	3.069681	-2.492589	0.663335
C	-1.634290	-1.050164	-1.331939
C	-2.476771	0.863761	-0.151931
C	-3.442872	-0.073498	-0.038883
C	-3.025070	-1.277053	-0.786084
C	-2.446118	2.231371	0.418695
C	-4.696981	0.084797	0.680436
C	-5.625855	-0.850817	0.902967
C	-6.881604	-0.596687	1.661007
H	3.612642	-0.073324	-1.424612
H	1.912911	0.623058	1.056319
H	3.113562	3.386154	1.096754
H	3.761104	1.915012	1.814253
H	4.762006	2.884306	0.734708
H	2.897547	2.013740	-2.429938
H	2.478281	3.409716	-1.437160
H	4.165676	3.019282	-1.751405
H	5.322251	0.136603	0.892563
H	-1.291099	1.017056	-1.919177
H	5.634407	-3.177860	1.590708
H	6.019576	-1.592428	2.266034
H	4.694994	-2.553727	2.929125
H	2.443745	-2.698454	1.535971
H	2.438296	-2.048338	-0.104050
H	3.406804	-3.464074	0.293114
H	-0.940315	-1.729260	-0.830210
H	-1.597443	-1.276473	-2.397458
H	-3.392067	2.528777	0.864588
H	-2.189044	2.959410	-0.353009
H	-1.677816	2.310812	1.190389
H	-4.880444	1.076903	1.082704
H	-5.490833	-1.858558	0.531085
H	-7.759042	-0.801649	1.042619
H	-6.956883	-1.261701	2.524845
H	-6.949641	0.431480	2.016690

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	1.334280
O1	C12	1.430101
O2	C10	1.208929
O3	C18	1.211378
C4	C7	1.509436
C4	C6	1.523773
C4	C8	1.508820
C4	C5	1.490654
C5	C6	1.513669
C5	H23	1.087990
C5	C9	1.486415
C6	H24	1.084405
C6	C10	1.472483
C7	H27	1.092260
C7	H26	1.090220
C7	H25	1.091716
C8	H30	1.092021
C8	H29	1.092056
C8	H28	1.087929
C9	H31	1.086888
C9	C11	1.335637
C11	C13	1.498176
C11	C14	1.497997
C12	C16	1.503319
C12	H32	1.094279
C12	C15	1.519658
C13	H34	1.089989
C13	H33	1.093290
C13	H35	1.093329
C14	H38	1.092931
C14	H37	1.088525
C14	H36	1.093467
C15	H40	1.089910
C15	H39	1.092934
C15	C18	1.511193
C16	C19	1.482198
C16	C17	1.350772
C17	C18	1.476961
C17	C20	1.454396
C19	H41	1.087240
C19	H43	1.091838
C19	H42	1.091629
C20	C21	1.337049
C20	H44	1.086164
C21	H45	1.082621
C21	C22	1.488661
C22	H46	1.092845
C22	H47	1.092761
C22	H48	1.090077

Solvation input


CPCM Dielectric	-0.02692818Eh
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	-965.43657005	Eh
Nuclear Repulsion	1779.94600441	Eh
Electronic Energy	-2745.38257446	Eh
One Electron Energy	-4846.33440250	Eh
Two Electron Energy	2100.95182804	Eh
Potential Energy	-1926.44375584	Eh
Kinetic Energy	961.00718579	Eh
Virial Ratio	2.00460911
Dispersion correction	-0.021701544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81953	-12.08604	0.73349
y	4.98404	-3.19162	1.79242
z	11.18852	-9.74027	1.44824
μ [Debye]			6.14684

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43657005	Eh
Final Single Point Energy	-965.4582716
CPCM Dielectric	-0.02692818	Eh
Nuclear Repulsion	1779.94600441	Eh
Dispersion correction	-0.021701544	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License