Allethrin_RS_CONF236_octanol

Title:	Allethrin_RS_CONF236_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453743
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_RS_CONF236_octanol
O	0.103746	0.955942	0.905391
O	1.007230	2.668654	-0.200366
O	-3.052426	-0.581155	-1.854485
C	3.717418	1.191242	0.183109
C	2.957822	-0.099138	0.041532
C	2.408788	1.039766	0.896720
C	3.888606	2.112578	-1.000954
C	4.940751	1.153845	1.069932
C	2.272355	-0.484324	-1.218467
C	1.139074	1.669147	0.461510
C	1.347229	-1.444798	-1.320795
C	-1.214056	1.367149	0.518442
C	0.851184	-2.248291	-0.158153
C	0.729124	-1.793032	-2.640321
C	-1.525276	1.070108	-0.944249
C	-2.158394	0.495374	1.307499
C	-2.911915	-0.276934	0.510529
C	-2.568279	-0.019410	-0.894872
C	-2.151473	0.548230	2.788382
C	-3.897787	-1.336601	0.882597
C	-3.198757	-2.665481	0.933550
C	-3.310108	-3.615106	0.013336
H	3.340869	-0.929902	0.626843
H	2.447718	0.869875	1.969201
H	4.053861	3.139239	-0.668825
H	4.769600	1.809728	-1.571287
H	3.045930	2.123599	-1.687456
H	5.165860	2.144872	1.469399
H	4.809653	0.478498	1.917042
H	5.814988	0.815147	0.510192
H	2.561320	0.040786	-2.124143
H	-1.354890	2.421804	0.770199
H	1.204177	-1.884293	0.804201
H	1.161550	-3.292034	-0.253018
H	-0.241243	-2.256689	-0.133555
H	1.116633	-1.178933	-3.453340
H	-0.356788	-1.669208	-2.610680
H	0.909719	-2.841037	-2.895150
H	-0.656630	0.740383	-1.517122
H	-1.931460	1.943601	-1.458061
H	-2.244951	1.579445	3.135535
H	-2.956744	-0.036742	3.228426
H	-1.207567	0.168575	3.185725
H	-4.705969	-1.363892	0.148803
H	-4.349139	-1.113831	1.851826
H	-2.528244	-2.812636	1.775445
H	-2.756582	-4.542149	0.091630
H	-3.960662	-3.506473	-0.846544

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	C12	1.433675
O1	C10	1.333265
O2	C10	1.206017
O3	C18	1.212771
C4	C8	1.511422
C4	C6	1.498232
C4	C7	1.510023
C4	C5	1.504031
C5	H23	1.086040
C5	C9	1.485204
C5	C6	1.526397
C6	H24	1.086551
C6	C10	1.482465
C7	H25	1.091628
C7	H26	1.092313
C7	H27	1.086973
C8	H30	1.091932
C8	H28	1.091963
C8	H29	1.091272
C9	C11	1.337475
C9	H31	1.086043
C11	C14	1.498155
C11	C13	1.497798
C12	H32	1.093395
C12	C15	1.524650
C12	C16	1.508104
C13	H34	1.093035
C13	H33	1.087761
C13	H35	1.092736
C14	H36	1.090083
C14	H38	1.093557
C14	H37	1.093351
C15	H39	1.091535
C15	H40	1.091778
C15	C18	1.509087
C16	C19	1.481842
C16	C17	1.341423
C17	C20	1.494414
C17	C18	1.469543
C19	H42	1.088252
C19	H43	1.092235
C19	H41	1.092089
C20	H44	1.091951
C20	C21	1.502385
C20	H45	1.092131
C21	H46	1.086292
C21	C22	1.327019
C22	H47	1.082557
C22	H48	1.083704

Solvation input


CPCM Dielectric	-0.02925464Eh
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	-965.42288968	Eh
Nuclear Repulsion	1910.48850681	Eh
Electronic Energy	-2875.91139649	Eh
One Electron Energy	-5107.65325699	Eh
Two Electron Energy	2231.74186050	Eh
Potential Energy	-1926.41943604	Eh
Kinetic Energy	960.99654636	Eh
Virial Ratio	2.00460599
Dispersion correction	-0.027730045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75701	-10.22048	0.53653
y	-8.49309	8.30266	-0.19043
z	2.02251	0.25365	2.27616
μ [Debye]			5.96377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42288968	Eh
Final Single Point Energy	-965.45061973
CPCM Dielectric	-0.02925464	Eh
Nuclear Repulsion	1910.48850681	Eh
Dispersion correction	-0.027730045	Eh

Report data

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