Empenthrin-EZ_CONF206_octanol

Title:	Empenthrin-EZ_CONF206_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459146
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF206_octanol
O	-0.779426	-1.140019	0.404651
O	-0.600990	0.088268	2.264404
C	2.208987	-1.770410	0.783702
C	2.007305	-0.694941	-0.227013
C	1.378253	-0.551461	1.152997
C	1.565834	-3.118611	0.564993
C	3.535815	-1.862472	1.500603
C	3.078798	0.237397	-0.657799
C	-0.081154	-0.501603	1.346113
C	2.857565	1.452840	-1.166589
C	1.485570	2.038948	-1.318494
C	3.982288	2.318918	-1.644241
C	-2.200210	-0.916048	0.347955
C	-2.473599	0.356930	-0.418536
C	-2.769819	-2.087977	-0.309084
C	-2.080969	0.353290	-1.865882
C	-3.013558	1.389370	0.230834
C	-3.316285	2.742336	-0.329336
C	-3.275825	-3.027184	-0.859372
C	-2.263824	3.768326	0.086672
H	1.290645	-0.946712	-1.004192
H	1.880127	0.135449	1.825265
H	0.688190	-3.080273	-0.076038
H	2.283667	-3.789137	0.087607
H	1.273691	-3.575926	1.512510
H	4.254971	-2.434373	0.910295
H	3.974701	-0.885422	1.703781
H	3.417164	-2.373087	2.458283
H	4.103422	-0.116931	-0.587100
H	1.481699	3.093024	-1.029107
H	1.159860	2.003302	-2.362913
H	0.733297	1.524899	-0.720326
H	4.023634	3.255264	-1.081348
H	4.950717	1.827015	-1.551951
H	3.845084	2.596987	-2.692835
H	-2.612396	-0.846282	1.358023
H	-1.125052	-0.149521	-2.021793
H	-2.816519	-0.175977	-2.476978
H	-1.983553	1.359501	-2.268914
H	-3.236860	1.265548	1.287467
H	-4.293358	3.063769	0.041283
H	-3.394593	2.715879	-1.417005
H	-3.719769	-3.868722	-1.343008
H	-1.283317	3.511815	-0.318186
H	-2.524035	4.763927	-0.275563
H	-2.168171	3.825436	1.172267

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	C9	1.334732
O1	C13	1.439446
O2	C9	1.208899
C3	C4	1.489582
C3	C6	1.509677
C3	C5	1.520636
C3	C7	1.510925
C4	H21	1.086737
C4	C5	1.523391
C4	C8	1.484226
C5	H22	1.084282
C5	C9	1.472973
C6	H24	1.092148
C6	H25	1.091913
C6	H23	1.087497
C7	H26	1.092117
C7	H28	1.091768
C7	H27	1.090197
C8	H29	1.086463
C8	C10	1.336081
C10	C11	1.499656
C10	C12	1.497746
C11	H32	1.089939
C11	H31	1.094609
C11	H30	1.093086
C12	H35	1.093479
C12	H34	1.090110
C12	H33	1.093299
C13	H36	1.093161
C13	C15	1.459305
C13	C14	1.510868
C14	C16	1.499661
C14	C17	1.333855
C15	C19	1.200404
C16	H39	1.088295
C16	H38	1.092976
C16	H37	1.091286
C17	H40	1.087046
C17	C18	1.495310
C18	H42	1.090805
C18	H41	1.093320
C18	C20	1.527545
C19	H43	1.067322
C20	H45	1.090938
C20	H46	1.091296
C20	H44	1.091376

Solvation input


CPCM Dielectric	-0.02101714Eh
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	-852.00783648	Eh
Nuclear Repulsion	1602.78181725	Eh
Electronic Energy	-2454.78965373	Eh
One Electron Energy	-4338.85050268	Eh
Two Electron Energy	1884.06084895	Eh
Potential Energy	-1699.97420688	Eh
Kinetic Energy	847.96637040	Eh
Virial Ratio	2.00476607
Dispersion correction	-0.023475811	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.93397	-9.58555	0.34842
y	12.12063	-12.05310	0.06753
z	-8.31290	7.04198	-1.27092
μ [Debye]			3.35402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00783648	Eh
Final Single Point Energy	-852.0313123
CPCM Dielectric	-0.02101714	Eh
Nuclear Repulsion	1602.78181725	Eh
Dispersion correction	-0.023475811	Eh

Report data

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