Allethrin_CONF6_octanol

Title:	Allethrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453372
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_CONF6_octanol
O	0.307076	0.640589	-0.242615
O	-0.679892	-0.137449	1.612823
O	4.504239	2.447491	-0.817479
C	-2.614560	-1.406718	-0.517199
C	-3.270920	-0.218416	0.119242
C	-1.875995	-0.079052	-0.459901
C	-2.201223	-2.557514	0.367693
C	-3.051221	-1.854002	-1.891166
C	-4.393255	0.505303	-0.507722
C	-0.722073	0.123064	0.433969
C	-5.501926	0.896728	0.127994
C	1.547043	0.881234	0.427154
C	-6.601079	1.609174	-0.598904
C	-5.741611	0.643042	1.592984
C	2.202917	2.141679	-0.116750
C	2.526121	-0.227582	0.128050
C	3.683964	0.248186	-0.357152
C	3.603743	1.709096	-0.479143
C	2.183336	-1.640726	0.413863
C	4.919824	-0.526836	-0.694617
C	5.685598	-0.905579	0.538391
C	5.988876	-2.150894	0.881907
H	-3.297360	-0.261859	1.203385
H	-1.801283	0.436072	-1.411374
H	-2.005004	-2.263783	1.396299
H	-3.000407	-3.301278	0.390715
H	-1.307988	-3.053126	-0.019329
H	-2.275144	-2.464719	-2.356768
H	-3.954881	-2.463577	-1.825600
H	-3.259841	-1.023931	-2.564867
H	-4.301921	0.726459	-1.566979
H	1.381204	0.951037	1.504671
H	-7.542283	1.057224	-0.524108
H	-6.788420	2.593586	-0.161096
H	-6.376743	1.748569	-1.656658
H	-4.904589	0.966375	2.213990
H	-6.626282	1.173504	1.945304
H	-5.902035	-0.417294	1.800551
H	2.217052	2.963996	0.599019
H	1.695997	2.499772	-1.016026
H	2.985068	-2.322993	0.140761
H	1.285848	-1.946260	-0.128472
H	1.969583	-1.775488	1.476332
H	4.663484	-1.423381	-1.262936
H	5.554205	0.084583	-1.342281
H	5.998085	-0.084273	1.176568
H	6.545849	-2.368460	1.784420
H	5.697716	-2.999635	0.273582

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	1.335944
O1	C12	1.429692
O2	C10	1.208033
O3	C18	1.212679
C4	C6	1.520348
C4	C5	1.499309
C4	C8	1.509477
C4	C7	1.509375
C5	C6	1.516788
C5	H23	1.085335
C5	C9	1.475293
C6	C10	1.473564
C6	H24	1.084544
C7	H26	1.091975
C7	H25	1.087571
C7	H27	1.092376
C8	H30	1.089226
C8	H29	1.092008
C8	H28	1.091813
C9	C11	1.336600
C9	H31	1.085945
C11	C14	1.505988
C11	C13	1.498031
C12	C15	1.521422
C12	H32	1.092437
C12	C16	1.509149
C13	H35	1.090230
C13	H33	1.093667
C13	H34	1.093544
C14	H36	1.091237
C14	H37	1.090028
C14	H38	1.092306
C15	H39	1.090289
C15	H40	1.092655
C15	C18	1.510222
C16	C19	1.481947
C16	C17	1.342526
C17	C18	1.468188
C17	C20	1.497295
C19	H43	1.092104
C19	H41	1.087588
C19	H42	1.092228
C20	H44	1.092012
C20	C21	1.500055
C20	H45	1.093499
C21	C22	1.326948
C21	H46	1.086030
C22	H48	1.084064
C22	H47	1.082628

Solvation input


CPCM Dielectric	-0.02828279Eh
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	-965.42850994	Eh
Nuclear Repulsion	1772.73367692	Eh
Electronic Energy	-2738.16218685	Eh
One Electron Energy	-4831.49257396	Eh
Two Electron Energy	2093.33038710	Eh
Potential Energy	-1926.42109347	Eh
Kinetic Energy	960.99258353	Eh
Virial Ratio	2.00461598
Dispersion correction	-0.022336634	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.75914	20.07759	-1.68155
y	-12.15464	10.82432	-1.33032
z	-0.07330	-0.22542	-0.29872
μ [Debye]			5.50263

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42850994	Eh
Final Single Point Energy	-965.45084657
CPCM Dielectric	-0.02828279	Eh
Nuclear Repulsion	1772.73367692	Eh
Dispersion correction	-0.022336634	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License