Empenthrin-EZ_CONF369_octanol

Title:	Empenthrin-EZ_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420010
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_CONF369_octanol
O	-0.818578	-0.834679	0.544611
O	-0.896203	0.734975	2.133572
C	2.084553	-1.278275	1.391157
C	2.023424	-0.407826	0.174512
C	1.217051	-0.030805	1.412882
C	1.477901	-2.659471	1.320602
C	3.297269	-1.232447	2.291728
C	3.131199	0.462342	-0.261689
C	-0.256185	0.001745	1.416830
C	3.430457	0.795463	-1.522287
C	2.675658	0.340945	-2.734844
C	4.604957	1.678261	-1.823315
C	-2.246619	-0.789692	0.380870
C	-2.621007	0.283415	-0.615459
C	-2.639753	-2.120807	-0.071947
C	-2.070330	0.114685	-1.998032
C	-3.390054	1.291978	-0.202132
C	-3.853543	2.462337	-1.008106
C	-3.003379	-3.199113	-0.454100
C	-3.066879	3.725457	-0.664089
H	1.424604	-0.827673	-0.625225
H	1.625989	0.779808	2.005954
H	2.261491	-3.384389	1.090479
H	1.039937	-2.947151	2.278673
H	0.713139	-2.761957	0.554852
H	3.051969	-1.639987	3.274474
H	4.107224	-1.836348	1.877409
H	3.679697	-0.224401	2.447231
H	3.758939	0.870139	0.525207
H	3.287209	-0.334267	-3.339996
H	1.742772	-0.173737	-2.511556
H	2.433827	1.192520	-3.375639
H	5.309470	1.179599	-2.494796
H	4.289128	2.591827	-2.334752
H	5.147941	1.967818	-0.923458
H	-2.728821	-0.593254	1.342484
H	-2.486296	-0.769131	-2.487755
H	-2.278751	0.970956	-2.635356
H	-0.986250	-0.016220	-1.980711
H	-3.700771	1.299118	0.839680
H	-4.913145	2.633638	-0.799963
H	-3.779473	2.265650	-2.078174
H	-3.318320	-4.165353	-0.780177
H	-3.448790	4.586064	-1.215131
H	-3.130719	3.959334	0.399908
H	-2.011297	3.610186	-0.914511

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	1.332913
O1	C13	1.438102
O2	C9	1.208705
C3	C5	1.519610
C3	C6	1.510201
C3	C7	1.511227
C3	C4	1.497212
C4	C5	1.525104
C4	H21	1.083714
C4	C8	1.474662
C5	H22	1.084462
C5	C9	1.473601
C6	H24	1.092004
C6	H23	1.092005
C6	H25	1.087077
C7	H28	1.089307
C7	H27	1.091963
C7	H26	1.091811
C8	C10	1.337771
C8	H29	1.086076
C10	C11	1.498867
C10	C12	1.499800
C11	H32	1.092831
C11	H30	1.093670
C11	H31	1.088591
C12	H34	1.093581
C12	H33	1.093567
C12	H35	1.090146
C13	C14	1.511422
C13	C15	1.459954
C13	H36	1.093530
C14	C17	1.333968
C14	C16	1.497739
C15	C19	1.200420
C16	H37	1.092697
C16	H39	1.092092
C16	H38	1.087576
C17	H40	1.087184
C17	C18	1.494709
C18	H41	1.093354
C18	H42	1.090513
C18	C20	1.527305
C19	H43	1.067302
C20	H45	1.091267
C20	H44	1.090939
C20	H46	1.090987

Solvation input


CPCM Dielectric	-0.02225152Eh
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	-852.00996454	Eh
Nuclear Repulsion	1570.39447436	Eh
Electronic Energy	-2422.40443890	Eh
One Electron Energy	-4274.12526793	Eh
Two Electron Energy	1851.72082903	Eh
Potential Energy	-1699.97983914	Eh
Kinetic Energy	847.96987460	Eh
Virial Ratio	2.00476443
Dispersion correction	-0.021059365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.97687	-10.46493	0.51194
y	7.72628	-8.14641	-0.42012
z	-10.66528	9.49741	-1.16787
μ [Debye]			3.41256

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00996454	Eh
Final Single Point Energy	-852.0310239
CPCM Dielectric	-0.02225152	Eh
Nuclear Repulsion	1570.39447436	Eh
Dispersion correction	-0.021059365	Eh

Report data

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