Empenthrin-EZ_CONF225_octanol

Title:	Empenthrin-EZ_CONF225_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459149
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_CONF225_octanol
O	-0.808050	-1.183530	-0.033248
O	-0.417518	-0.784019	2.132344
C	2.133650	-1.905443	-0.322744
C	1.956664	-0.460746	-0.637383
C	1.429269	-1.011677	0.685038
C	1.383965	-2.937606	-1.130893
C	3.491299	-2.396167	0.124306
C	3.073281	0.516822	-0.633624
C	-0.005234	-0.988384	1.013894
C	2.927667	1.833461	-0.460474
C	1.603398	2.490114	-0.215230
C	4.102323	2.761421	-0.507908
C	-2.220613	-0.970752	0.142150
C	-2.539780	0.484713	-0.109392
C	-2.884133	-1.862993	-0.803219
C	-2.315976	0.972973	-1.507833
C	-2.957577	1.230320	0.915225
C	-3.270107	2.692413	0.899148
C	-3.459980	-2.581208	-1.573675
C	-2.137564	3.512952	1.512836
H	1.174457	-0.254179	-1.363084
H	2.027680	-0.765770	1.554980
H	2.035845	-3.318094	-1.920232
H	1.091333	-3.789014	-0.513226
H	0.491405	-2.547750	-1.613623
H	4.132106	-2.597410	-0.736777
H	4.009593	-1.683547	0.765995
H	3.391756	-3.327921	0.684491
H	4.071849	0.126711	-0.809586
H	0.801526	1.780993	-0.013565
H	1.664160	3.175750	0.633551
H	1.303632	3.093144	-1.077243
H	4.219374	3.293578	0.440034
H	5.034874	2.236503	-0.715708
H	3.969078	3.527916	-1.276211
H	-2.520624	-1.253309	1.154387
H	-1.329614	0.685026	-1.877279
H	-3.045563	0.545277	-2.199791
H	-2.385593	2.055692	-1.586154
H	-3.056588	0.749404	1.885147
H	-4.184068	2.860967	1.474843
H	-3.474451	3.047800	-0.111544
H	-3.973296	-3.224377	-2.253361
H	-1.221515	3.416511	0.927508
H	-2.398772	4.571423	1.552635
H	-1.915075	3.188369	2.530618

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	1.333830
O1	C13	1.439227
O2	C9	1.209410
C3	C5	1.520064
C3	C7	1.511249
C3	C4	1.489118
C3	C6	1.510130
C4	H21	1.086812
C4	C5	1.526587
C4	C8	1.484078
C5	H22	1.084143
C5	C9	1.471899
C6	H24	1.091807
C6	H23	1.092142
C6	H25	1.087051
C7	H28	1.091733
C7	H27	1.090055
C7	H26	1.092061
C8	H29	1.086410
C8	C10	1.335935
C10	C12	1.497724
C10	C11	1.498341
C11	H30	1.089275
C11	H31	1.092803
C11	H32	1.093879
C12	H33	1.093383
C12	H35	1.093416
C12	H34	1.090124
C13	C14	1.511132
C13	H36	1.092918
C13	C15	1.459478
C14	C17	1.334288
C14	C16	1.498040
C15	C19	1.200431
C16	H37	1.091931
C16	H39	1.087778
C16	H38	1.092715
C17	C18	1.495209
C17	H40	1.087121
C18	H42	1.090667
C18	H41	1.093234
C18	C20	1.527269
C19	H43	1.067302
C20	H44	1.091355
C20	H45	1.090951
C20	H46	1.091208

Solvation input


CPCM Dielectric	-0.02110167Eh
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	-852.00812097	Eh
Nuclear Repulsion	1598.92078473	Eh
Electronic Energy	-2450.92890571	Eh
One Electron Energy	-4331.12444503	Eh
Two Electron Energy	1880.19553932	Eh
Potential Energy	-1699.98068963	Eh
Kinetic Energy	847.97256865	Eh
Virial Ratio	2.00475906
Dispersion correction	-0.023129977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.80626	-9.54924	0.25702
y	14.52779	-13.97622	0.55157
z	-3.95495	2.79299	-1.16196
μ [Debye]			3.33396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.00812097	Eh
Final Single Point Energy	-852.03125095
CPCM Dielectric	-0.02110167	Eh
Nuclear Repulsion	1598.92078473	Eh
Dispersion correction	-0.023129977	Eh

Report data

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