Allethrin_CONF260_octanol

Title:	Allethrin_CONF260_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453342
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_CONF260_octanol
O	-0.016188	-0.027142	0.832363
O	-0.524839	0.147750	2.995914
O	4.058521	2.092326	0.487923
C	-2.783503	1.483959	0.647897
C	-2.733493	0.141906	-0.026775
C	-2.277915	0.273075	1.410496
C	-1.814681	2.546549	0.187625
C	-4.104884	2.052036	1.104733
C	-3.938944	-0.651079	-0.334920
C	-0.870465	0.129878	1.837555
C	-4.168256	-1.349874	-1.452207
C	1.371876	-0.170594	1.144380
C	-5.439454	-2.126674	-1.621248
C	-3.228080	-1.446360	-2.615912
C	2.064734	1.140786	1.492905
C	2.054276	-0.660460	-0.105174
C	3.084353	0.125392	-0.452822
C	3.196456	1.239637	0.496478
C	1.598577	-1.908332	-0.761523
C	4.058408	-0.076349	-1.570734
C	5.166151	-0.997206	-1.151933
C	5.426737	-2.166202	-1.723401
H	-1.927672	0.053391	-0.745202
H	-2.962218	-0.089444	2.170789
H	-0.906704	2.139122	-0.253873
H	-2.287321	3.172625	-0.571910
H	-1.525991	3.199605	1.014314
H	-4.773359	1.296683	1.516093
H	-3.949118	2.804727	1.880175
H	-4.622585	2.536493	0.274104
H	-4.705026	-0.672966	0.434944
H	1.486917	-0.913054	1.939713
H	-5.231918	-3.189208	-1.775736
H	-6.098645	-2.036105	-0.757935
H	-5.991685	-1.790774	-2.503205
H	-2.315310	-0.865971	-2.499026
H	-2.938358	-2.485859	-2.789632
H	-3.717615	-1.107882	-3.532649
H	2.445899	1.164548	2.514239
H	1.401412	2.001263	1.374734
H	2.219055	-2.184462	-1.611304
H	0.567907	-1.816082	-1.110322
H	1.611934	-2.735367	-0.047249
H	3.553640	-0.475893	-2.452126
H	4.476744	0.892939	-1.856358
H	5.771764	-0.663909	-0.313847
H	6.234936	-2.797058	-1.375361
H	4.846637	-2.535002	-2.561895

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	1.328479
O1	C12	1.429914
O2	C10	1.208955
O3	C18	1.212562
C4	C6	1.517701
C4	C8	1.509125
C4	C5	1.502927
C4	C7	1.509822
C5	H23	1.083199
C5	C6	1.513441
C5	C9	1.475429
C6	C10	1.477769
C6	H24	1.085235
C7	H26	1.091903
C7	H25	1.088733
C7	H27	1.092355
C8	H29	1.091841
C8	H28	1.089327
C8	H30	1.092089
C9	C11	1.337621
C9	H31	1.086302
C11	C13	1.499312
C11	C14	1.499150
C12	C15	1.523561
C12	H32	1.094091
C12	C16	1.505664
C13	H34	1.089975
C13	H35	1.093451
C13	H33	1.093580
C14	H36	1.087963
C14	H37	1.093012
C14	H38	1.092986
C15	H40	1.092877
C15	H39	1.090401
C15	C18	1.511103
C16	C19	1.481769
C16	C17	1.341447
C17	C20	1.496399
C17	C18	1.468087
C19	H42	1.091994
C19	H43	1.092864
C19	H41	1.087827
C20	H44	1.091457
C20	H45	1.093666
C20	C21	1.500155
C21	C22	1.327039
C21	H46	1.086389
C22	H47	1.082727
C22	H48	1.084252

Solvation input


CPCM Dielectric	-0.03069295Eh
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	-965.42828441	Eh
Nuclear Repulsion	1809.03450121	Eh
Electronic Energy	-2774.46278562	Eh
One Electron Energy	-4903.70045491	Eh
Two Electron Energy	2129.23766929	Eh
Potential Energy	-1926.43091555	Eh
Kinetic Energy	961.00263114	Eh
Virial Ratio	2.00460525
Dispersion correction	-0.023140755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.82181	16.20987	-1.61194
y	-6.56023	5.12750	-1.43273
z	-13.80896	12.29311	-1.51586
μ [Debye]			6.70037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42828441	Eh
Final Single Point Energy	-965.45142517
CPCM Dielectric	-0.03069295	Eh
Nuclear Repulsion	1809.03450121	Eh
Dispersion correction	-0.023140755	Eh

Report data

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