Allethrin_CONF258_octanol

Title:	Allethrin_CONF258_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453340
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_CONF258_octanol
O	0.073792	0.751114	0.794297
O	-0.693394	2.617353	1.745652
O	4.063069	1.753924	-1.132035
C	-2.613885	1.371100	-0.840000
C	-2.484827	-0.003304	-0.239529
C	-2.229615	1.212892	0.618657
C	-1.573909	1.799305	-1.846607
C	-3.978285	1.953774	-1.113601
C	-3.645806	-0.869963	0.041813
C	-0.891786	1.608378	1.111301
C	-3.737588	-2.178523	-0.220370
C	1.415209	1.073619	1.177741
C	-4.974129	-2.948934	0.134767
C	-2.662435	-3.002844	-0.862383
C	2.087335	2.072105	0.242983
C	2.209708	-0.196658	1.039024
C	3.251334	-0.050093	0.206878
C	3.255158	1.310862	-0.344042
C	1.805808	-1.417765	1.777123
C	4.249829	-1.091397	-0.188591
C	3.670840	-2.022420	-1.212700
C	3.472669	-3.321091	-1.023728
H	-1.588987	-0.524922	-0.554618
H	-3.012485	1.493972	1.316277
H	-0.614269	1.303252	-1.706591
H	-1.913913	1.559997	-2.856297
H	-1.405236	2.877731	-1.806158
H	-4.710264	1.699492	-0.348006
H	-3.924450	3.043223	-1.162996
H	-4.363575	1.599539	-2.072007
H	-4.497090	-0.392011	0.518470
H	1.424251	1.411611	2.217482
H	-5.723501	-2.327353	0.625134
H	-5.432301	-3.389454	-0.754950
H	-4.739057	-3.782060	0.803262
H	-1.813380	-2.424258	-1.223915
H	-2.277769	-3.750024	-0.160292
H	-3.064359	-3.560488	-1.713089
H	2.442967	2.961549	0.765322
H	1.424115	2.412940	-0.555251
H	0.988980	-1.927359	1.259263
H	1.442610	-1.170757	2.776011
H	2.624753	-2.128881	1.872896
H	5.137545	-0.600409	-0.596634
H	4.574001	-1.657408	0.687723
H	3.387423	-1.570789	-2.159180
H	3.039871	-3.943926	-1.796443
H	3.738479	-3.812676	-0.094522

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	1.431935
O1	C10	1.329562
O2	C10	1.208218
O3	C18	1.212418
C4	C5	1.505393
C4	C8	1.508626
C4	C6	1.516698
C4	C7	1.509360
C5	C6	1.510215
C5	H23	1.083465
C5	C9	1.475847
C6	C10	1.479491
C6	H24	1.085617
C7	H26	1.091945
C7	H27	1.092286
C7	H25	1.089303
C8	H28	1.089306
C8	H29	1.091896
C8	H30	1.092004
C9	H31	1.086427
C9	C11	1.337719
C11	C14	1.499213
C11	C13	1.499563
C12	C15	1.523975
C12	H32	1.093335
C12	C16	1.504684
C13	H35	1.093729
C13	H33	1.090129
C13	H34	1.093424
C14	H37	1.095070
C14	H36	1.089202
C14	H38	1.093714
C15	H39	1.091065
C15	H40	1.092340
C15	C18	1.512581
C16	C17	1.341243
C16	C19	1.482912
C17	C18	1.468239
C17	C20	1.495895
C19	H43	1.088820
C19	H42	1.091193
C19	H41	1.093194
C20	H44	1.093439
C20	C21	1.500277
C20	H45	1.092420
C21	C22	1.327226
C21	H46	1.086333
C22	H48	1.084313
C22	H47	1.082740

Solvation input


CPCM Dielectric	-0.03062942Eh
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	-965.42768859	Eh
Nuclear Repulsion	1827.71285936	Eh
Electronic Energy	-2793.14054795	Eh
One Electron Energy	-4941.18537217	Eh
Two Electron Energy	2148.04482423	Eh
Potential Energy	-1926.41887730	Eh
Kinetic Energy	960.99118871	Eh
Virial Ratio	2.00461659
Dispersion correction	-0.023410956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.27988	16.03681	-1.24307
y	-16.20515	14.26866	-1.93649
z	-6.05988	6.57431	0.51443
μ [Debye]			5.99338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42768859	Eh
Final Single Point Energy	-965.45109955
CPCM Dielectric	-0.03062942	Eh
Nuclear Repulsion	1827.71285936	Eh
Dispersion correction	-0.023410956	Eh

Report data

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