Allethrin_RR_CONF224_octanol

Title:	Allethrin_RR_CONF224_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453526
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_CONF224_octanol
O	0.114874	-0.792636	0.163565
O	1.016131	-2.782115	0.618667
O	-4.275140	-1.190084	1.598724
C	2.578878	0.103633	1.925498
C	2.575688	0.622255	0.525242
C	2.390683	-0.862351	0.766026
C	3.885155	-0.029572	2.669421
C	1.413444	0.439413	2.824664
C	3.792782	1.129253	-0.158336
C	1.125690	-1.582043	0.519753
C	3.916102	1.247134	-1.483187
C	-1.152428	-1.396718	-0.107223
C	5.145993	1.830546	-2.107434
C	2.844144	0.833041	-2.445178
C	-1.957220	-1.739778	1.138141
C	-1.971726	-0.375478	-0.847581
C	-3.171965	-0.180169	-0.267527
C	-3.282513	-1.048131	0.918747
C	-1.437692	0.227476	-2.092031
C	-4.281695	0.669863	-0.676090
C	-4.170099	1.860902	-1.269016
C	-5.324036	2.707683	-1.678965
H	1.662140	1.140874	0.249797
H	3.251262	-1.494268	0.573946
H	3.802198	-0.783597	3.454690
H	4.710751	-0.324217	2.021379
H	4.156749	0.913899	3.147881
H	0.496427	0.649542	2.276575
H	1.209596	-0.371508	3.527267
H	1.645041	1.329897	3.412749
H	4.615645	1.460208	0.468809
H	-1.004581	-2.273529	-0.744792
H	5.877794	2.143654	-1.362566
H	5.628503	1.110363	-2.773659
H	4.899490	2.700624	-2.722192
H	3.266586	0.266917	-3.278401
H	2.069848	0.219388	-1.987066
H	2.355509	1.707412	-2.884199
H	-1.493116	-1.340310	2.043897
H	-2.091789	-2.811401	1.286192
H	-0.828447	1.108637	-1.875369
H	-2.237227	0.545961	-2.761129
H	-0.798905	-0.478657	-2.624770
H	-5.274270	0.294519	-0.441076
H	-3.184886	2.276836	-1.456911
H	-6.280235	2.244926	-1.434946
H	-5.283339	3.685954	-1.194214
H	-5.303551	2.898250	-2.754805

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	1.331083
O1	C12	1.429789
O2	C10	1.209115
O3	C18	1.211539
C4	C8	1.509796
C4	C7	1.509147
C4	C5	1.493217
C4	C6	1.520828
C5	C6	1.515341
C5	C9	1.485141
C5	H23	1.086004
C6	C10	1.476081
C6	H24	1.084809
C7	H25	1.091826
C7	H26	1.090130
C7	H27	1.092165
C8	H29	1.092153
C8	H30	1.091990
C8	H28	1.088796
C9	H31	1.086253
C9	C11	1.335790
C11	C14	1.498664
C11	C13	1.497560
C12	H32	1.094144
C12	C16	1.504098
C12	C15	1.521943
C13	H33	1.090137
C13	H35	1.093493
C13	H34	1.093314
C14	H38	1.093631
C14	H36	1.092343
C14	H37	1.089023
C15	H40	1.090139
C15	H39	1.093326
C15	C18	1.510930
C16	C19	1.482364
C16	C17	1.347287
C17	C18	1.474051
C17	C20	1.456358
C19	H41	1.092962
C19	H42	1.090129
C19	H43	1.091093
C20	C21	1.335136
C20	H44	1.086885
C21	H45	1.085795
C21	C22	1.488847
C22	H46	1.089957
C22	H48	1.092780
C22	H47	1.092545

Solvation input


CPCM Dielectric	-0.02971770Eh
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	-965.43357323	Eh
Nuclear Repulsion	1817.44963240	Eh
Electronic Energy	-2782.88320563	Eh
One Electron Energy	-4920.70590586	Eh
Two Electron Energy	2137.82270023	Eh
Potential Energy	-1926.43694583	Eh
Kinetic Energy	961.00337259	Eh
Virial Ratio	2.00460997
Dispersion correction	-0.023507284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.77885	-13.34171	1.43714
y	16.17425	-14.28311	1.89114
z	-7.96281	6.31058	-1.65223
μ [Debye]			7.35439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43357323	Eh
Final Single Point Energy	-965.45708052
CPCM Dielectric	-0.0297177	Eh
Nuclear Repulsion	1817.4496324	Eh
Dispersion correction	-0.023507284	Eh

Report data

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