Allethrin_RR_CONF146_octanol

Title:	Allethrin_RR_CONF146_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453514
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_CONF146_octanol
O	0.110368	-0.952448	0.154172
O	0.800913	-2.796570	1.200345
O	-4.211055	-0.481683	1.639455
C	2.576496	0.229619	1.695566
C	2.708407	0.268149	0.199695
C	2.347491	-1.033955	0.884627
C	3.812384	0.241043	2.562553
C	1.412644	0.955514	2.326033
C	4.010883	0.388514	-0.484249
C	1.028094	-1.688339	0.773077
C	4.293057	1.174712	-1.529221
C	-1.203047	-1.500197	0.002146
C	5.669309	1.192159	-2.125451
C	3.319346	2.096954	-2.198523
C	-2.035836	-1.467395	1.274917
C	-1.926280	-0.604937	-0.962285
C	-3.086107	-0.133461	-0.458053
C	-3.257521	-0.652519	0.911435
C	-1.373789	-0.346707	-2.318697
C	-4.008210	0.733201	-1.173612
C	-5.156433	1.244077	-0.716450
C	-6.037897	2.135256	-1.519172
H	1.879979	0.762330	-0.294199
H	3.144976	-1.764531	0.974026
H	4.187845	1.259518	2.684157
H	3.581855	-0.146006	3.557191
H	4.622866	-0.364823	2.158986
H	0.556561	1.058799	1.661920
H	1.078654	0.449206	3.234482
H	1.720701	1.964070	2.609893
H	4.813043	-0.231636	-0.093883
H	-1.124956	-2.511097	-0.410115
H	6.092896	2.200186	-2.107909
H	6.357622	0.529800	-1.599899
H	5.646408	0.887409	-3.175492
H	2.306509	2.036851	-1.802097
H	3.648857	3.136500	-2.102459
H	3.268399	1.889423	-3.271556
H	-1.510275	-0.980114	2.100014
H	-2.328479	-2.459581	1.619897
H	-2.046364	-0.727825	-3.090592
H	-0.404473	-0.820710	-2.463502
H	-1.252818	0.722582	-2.502818
H	-3.710300	0.986911	-2.187595
H	-5.494188	1.019367	0.287539
H	-7.032756	1.698018	-1.635599
H	-6.184477	3.094157	-1.015766
H	-5.634210	2.330863	-2.512845

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	1.329210
O1	C12	1.431153
O2	C10	1.209275
O3	C18	1.211786
C4	C7	1.509707
C4	C5	1.502170
C4	C6	1.518777
C4	C8	1.509624
C5	H23	1.083715
C5	C9	1.476046
C5	C6	1.514882
C6	C10	1.476980
C6	H24	1.085226
C7	H26	1.091904
C7	H27	1.089413
C7	H25	1.092268
C8	H30	1.092090
C8	H29	1.092326
C8	H28	1.088390
C9	H31	1.086477
C9	C11	1.337795
C11	C14	1.498869
C11	C13	1.499955
C12	H32	1.094521
C12	C16	1.501560
C12	C15	1.521368
C13	H35	1.093610
C13	H33	1.093550
C13	H34	1.090275
C14	H37	1.094743
C14	H38	1.094104
C14	H36	1.089314
C15	C18	1.512831
C15	H39	1.092905
C15	H40	1.090451
C16	C19	1.487206
C16	C17	1.349718
C17	C20	1.453754
C17	C18	1.474551
C19	H43	1.091748
C19	H41	1.092442
C19	H42	1.088678
C20	C21	1.337314
C20	H44	1.086867
C21	H45	1.082851
C21	C22	1.488469
C22	H48	1.090235
C22	H46	1.092921
C22	H47	1.092884

Solvation input


CPCM Dielectric	-0.02915157Eh
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	-965.43517233	Eh
Nuclear Repulsion	1797.75678267	Eh
Electronic Energy	-2763.19195500	Eh
One Electron Energy	-4881.57646115	Eh
Two Electron Energy	2118.38450615	Eh
Potential Energy	-1926.42097922	Eh
Kinetic Energy	960.98580689	Eh
Virial Ratio	2.00463000
Dispersion correction	-0.022089606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.08037	-13.75849	1.32188
y	15.99483	-14.70537	1.28946
z	-9.08933	7.22561	-1.86372
μ [Debye]			6.66878

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43517233	Eh
Final Single Point Energy	-965.45726193
CPCM Dielectric	-0.02915157	Eh
Nuclear Repulsion	1797.75678267	Eh
Dispersion correction	-0.022089606	Eh

Report data

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