Empenthrin-EZ_CONF116_octanol

Title:	Empenthrin-EZ_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420047
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H26O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Empenthrin-EZ_CONF116_octanol
O	-0.824646	-1.036598	-0.234732
O	-0.151475	0.278038	1.448275
C	1.689902	1.449086	-0.808947
C	2.488987	0.582654	0.101708
C	1.208023	0.035475	-0.504691
C	0.970702	2.645859	-0.235580
C	2.163461	1.671416	-2.225172
C	3.804500	0.012247	-0.282815
C	0.038454	-0.202601	0.356381
C	4.395964	-1.019132	0.326142
C	3.775637	-1.771932	1.462388
C	5.749440	-1.501350	-0.096423
C	-2.096833	-1.252581	0.404238
C	-3.067530	-0.171710	-0.012824
C	-2.538291	-2.581829	-0.005713
C	-3.442987	-0.151628	-1.462881
C	-3.497348	0.687338	0.913095
C	-4.420665	1.846063	0.711327
C	-2.937597	-3.661162	-0.346175
C	-3.663439	3.172423	0.685374
H	2.387681	0.831178	1.155053
H	1.319463	-0.667980	-1.322108
H	0.724745	2.537621	0.818272
H	1.604429	3.530160	-0.329805
H	0.045810	2.848897	-0.779745
H	2.610029	0.781257	-2.667811
H	1.328527	1.969159	-2.862405
H	2.906091	2.471520	-2.262555
H	4.330086	0.494261	-1.102180
H	4.367930	-1.656559	2.374358
H	2.757202	-1.456634	1.684835
H	3.752652	-2.843414	1.247095
H	5.711175	-2.545028	-0.420287
H	6.160446	-0.910086	-0.914903
H	6.458625	-1.463602	0.734905
H	-1.976214	-1.248914	1.490865
H	-3.969453	0.758382	-1.742479
H	-2.560401	-0.223632	-2.101413
H	-4.086604	-0.996368	-1.719959
H	-3.125867	0.566554	1.927544
H	-5.141667	1.864111	1.533046
H	-5.003170	1.738171	-0.204460
H	-3.282999	-4.626450	-0.642427
H	-3.083950	3.320927	1.598013
H	-2.970525	3.212046	-0.156516
H	-4.352235	4.013006	0.590676

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	C13	1.439927
O1	C9	1.337874
O2	C9	1.208023
C3	C5	1.524164
C3	C6	1.509392
C3	C4	1.489474
C3	C7	1.509762
C4	C5	1.519208
C4	H21	1.086997
C4	C8	1.484519
C5	H22	1.084176
C5	C9	1.471739
C6	H23	1.087573
C6	H24	1.092006
C6	H25	1.092138
C7	H26	1.089833
C7	H27	1.091710
C7	H28	1.092274
C8	C10	1.335815
C8	H29	1.086249
C10	C11	1.497521
C10	C12	1.497662
C11	H30	1.093532
C11	H31	1.089085
C11	H32	1.093139
C12	H33	1.093442
C12	H34	1.090151
C12	H35	1.093378
C13	H36	1.093307
C13	C14	1.511448
C13	C15	1.459399
C14	C16	1.498011
C14	C17	1.334179
C15	C19	1.200133
C16	H39	1.092665
C16	H38	1.091726
C16	H37	1.087869
C17	H40	1.087057
C17	C18	1.495282
C18	C20	1.527513
C18	H41	1.093340
C18	H42	1.090696
C19	H43	1.067169
C20	H44	1.091224
C20	H45	1.091091
C20	H46	1.090865

Solvation input


CPCM Dielectric	-0.02002617Eh
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	-852.01120644	Eh
Nuclear Repulsion	1558.08531023	Eh
Electronic Energy	-2410.09651667	Eh
One Electron Energy	-4249.80254695	Eh
Two Electron Energy	1839.70603028	Eh
Potential Energy	-1699.98280475	Eh
Kinetic Energy	847.97159830	Eh
Virial Ratio	2.00476385
Dispersion correction	-0.020891992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.57672	-6.54936	0.02736
y	11.72976	-11.66280	0.06696
z	-4.07604	3.24899	-0.82705
μ [Debye]			2.11022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01120644	Eh
Final Single Point Energy	-852.03209844
CPCM Dielectric	-0.02002617	Eh
Nuclear Repulsion	1558.08531023	Eh
Dispersion correction	-0.020891992	Eh

Report data

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