Allethrin_RR_CONF123_octanol

Title:	Allethrin_RR_CONF123_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453508
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_CONF123_octanol
O	0.066774	0.695569	-0.905923
O	0.640407	2.859206	-0.952594
O	-4.143566	-1.095713	-1.673424
C	3.026681	0.194564	-1.595709
C	2.725582	-0.116030	-0.161550
C	2.347505	1.244303	-0.732334
C	4.440368	0.519756	-2.018374
C	2.262568	-0.541808	-2.670024
C	3.766210	-0.194670	0.880399
C	0.949400	1.692563	-0.878566
C	3.715444	-0.911271	2.008683
C	-1.333304	0.969327	-0.995887
C	4.867510	-0.900442	2.968668
C	2.565431	-1.775772	2.429733
C	-2.012633	0.004486	-1.950756
C	-1.984942	0.716402	0.337841
C	-3.062482	-0.092408	0.231858
C	-3.217760	-0.486730	-1.183842
C	-1.427849	1.361882	1.550908
C	-3.938531	-0.494105	1.321820
C	-4.930804	-1.389160	1.271525
C	-5.771593	-1.750803	2.446561
H	1.886112	-0.788357	-0.029236
H	2.993697	2.068508	-0.450337
H	4.436969	1.043088	-2.976604
H	4.967017	1.155462	-1.307640
H	5.024690	-0.394080	-2.144954
H	1.299259	-0.920354	-2.336341
H	2.093364	0.095943	-3.540296
H	2.846823	-1.401294	-3.005396
H	4.659822	0.397829	0.708274
H	-1.492356	2.007107	-1.298113
H	4.564792	-0.508612	3.943598
H	5.240838	-1.912807	3.146858
H	5.700039	-0.296112	2.607953
H	2.272184	-1.546750	3.457568
H	1.679017	-1.669676	1.806288
H	2.850878	-2.831673	2.422017
H	-1.369557	-0.853174	-2.166688
H	-2.297052	0.451668	-2.902952
H	-0.454373	0.931611	1.801563
H	-2.067721	1.253188	2.423687
H	-1.264497	2.427920	1.379397
H	-3.744074	-0.017286	2.278326
H	-5.163494	-1.900462	0.345850
H	-5.476778	-1.212547	3.347801
H	-6.825913	-1.537453	2.252895
H	-5.711403	-2.822006	2.654702

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	1.331831
O1	C12	1.429425
O2	C10	1.209137
O3	C18	1.211473
C4	C6	1.519424
C4	C7	1.510929
C4	C5	1.497979
C4	C8	1.510055
C5	C6	1.522906
C5	C9	1.474703
C5	H23	1.083624
C6	H24	1.084620
C6	C10	1.475472
C7	H27	1.092040
C7	H25	1.091830
C7	H26	1.089323
C8	H28	1.087477
C8	H30	1.092037
C8	H29	1.092122
C9	H31	1.085921
C9	C11	1.337580
C11	C14	1.499058
C11	C13	1.499648
C12	C15	1.517953
C12	H32	1.092532
C12	C16	1.505800
C13	H33	1.093461
C13	H34	1.093622
C13	H35	1.090153
C14	H38	1.093831
C14	H36	1.093110
C14	H37	1.088885
C15	H40	1.089745
C15	C18	1.510557
C15	H39	1.093505
C16	C19	1.482744
C16	C17	1.351480
C17	C20	1.454936
C17	C18	1.477771
C19	H43	1.092033
C19	H41	1.093443
C19	H42	1.087655
C20	H44	1.086312
C20	C21	1.337258
C21	H45	1.082797
C21	C22	1.489437
C22	H48	1.092896
C22	H47	1.092985
C22	H46	1.090353

Solvation input


CPCM Dielectric	-0.02829564Eh
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	-965.43425135	Eh
Nuclear Repulsion	1801.95488208	Eh
Electronic Energy	-2767.38913344	Eh
One Electron Energy	-4889.82209786	Eh
Two Electron Energy	2122.43296443	Eh
Potential Energy	-1926.41770763	Eh
Kinetic Energy	960.98345628	Eh
Virial Ratio	2.00463150
Dispersion correction	-0.022128922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.75590	-14.27508	1.48082
y	-8.77255	8.26933	-0.50322
z	11.98795	-10.80674	1.18120
μ [Debye]			4.98172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43425135	Eh
Final Single Point Energy	-965.45638027
CPCM Dielectric	-0.02829564	Eh
Nuclear Repulsion	1801.95488208	Eh
Dispersion correction	-0.022128922	Eh

Report data

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