Empenthrin-EZ_CONF87_octanol

Title:	Empenthrin-EZ_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/419980
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_CONF87_octanol
O	-1.014947	-1.074733	-0.360988
O	-0.249633	0.079735	1.398899
C	1.922211	0.904236	-0.736279
C	2.500707	-0.077208	0.238138
C	1.196060	-0.402716	-0.446969
C	1.394200	2.215037	-0.210664
C	2.535347	1.017428	-2.110102
C	3.708461	-0.878422	-0.077775
C	-0.065250	-0.420728	0.316144
C	4.935111	-0.639819	0.395137
C	5.269076	0.493420	1.316391
C	6.095015	-1.510389	0.017550
C	-2.343166	-1.101848	0.194097
C	-3.091995	0.159256	-0.167802
C	-2.984791	-2.289274	-0.362523
C	-3.365268	0.368148	-1.628246
C	-3.463595	0.980388	0.815129
C	-4.232764	2.254511	0.693573
C	-3.552970	-3.249854	-0.804715
C	-5.502372	2.225537	1.540792
H	2.396249	0.221177	1.277331
H	1.242381	-1.129348	-1.251496
H	1.057202	2.160181	0.821732
H	2.184430	2.966423	-0.252116
H	0.563981	2.581550	-0.817285
H	3.411958	1.668293	-2.085475
H	2.851239	0.055110	-2.511980
H	1.821893	1.450690	-2.813825
H	3.574762	-1.716706	-0.755878
H	5.693913	0.122934	2.253168
H	6.031353	1.137009	0.869255
H	4.414404	1.120988	1.562965
H	6.554078	-1.960956	0.901768
H	5.803860	-2.316086	-0.656606
H	6.879573	-0.927459	-0.472703
H	-2.291460	-1.210001	1.281040
H	-2.550194	-0.010431	-2.247163
H	-4.270997	-0.156542	-1.943918
H	-3.494009	1.420051	-1.877523
H	-3.202418	0.701703	1.833496
H	-4.489578	2.470075	-0.344374
H	-3.600504	3.080755	1.035641
H	-4.052007	-4.103087	-1.207478
H	-5.273329	2.060810	2.595232
H	-6.042566	3.169902	1.464166
H	-6.176101	1.429797	1.219250

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	1.337219
O1	C13	1.439799
O2	C9	1.206987
C3	C6	1.507735
C3	C7	1.508687
C3	C5	1.522865
C3	C4	1.499126
C4	C5	1.509116
C4	C8	1.483379
C4	H21	1.086217
C5	H22	1.085082
C5	C9	1.474303
C6	H23	1.087391
C6	H24	1.091221
C6	H25	1.091597
C7	H26	1.092098
C7	H28	1.091769
C7	H27	1.089656
C8	C10	1.336131
C8	H29	1.086471
C10	C12	1.498613
C10	C11	1.498156
C11	H30	1.093297
C11	H31	1.093254
C11	H32	1.088625
C12	H33	1.093431
C12	H35	1.093475
C12	H34	1.090140
C13	H36	1.093534
C13	C14	1.510662
C13	C15	1.459962
C14	C16	1.500404
C14	C17	1.333603
C15	C19	1.200448
C16	H39	1.088675
C16	H37	1.091204
C16	H38	1.093295
C17	C18	1.493247
C17	H40	1.087635
C18	H42	1.095191
C18	H41	1.090759
C18	C20	1.526605
C19	H43	1.067362
C20	H44	1.091531
C20	H45	1.090645
C20	H46	1.091101

Solvation input


CPCM Dielectric	-0.02086699Eh
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	-852.01185257	Eh
Nuclear Repulsion	1530.62097908	Eh
Electronic Energy	-2382.63283165	Eh
One Electron Energy	-4194.86444823	Eh
Two Electron Energy	1812.23161658	Eh
Potential Energy	-1699.98337364	Eh
Kinetic Energy	847.97152107	Eh
Virial Ratio	2.00476470
Dispersion correction	-0.020131533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.43064	-8.23139	0.19925
y	13.47295	-13.11978	0.35317
z	-2.17529	1.34275	-0.83254
μ [Debye]			2.35381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01185257	Eh
Final Single Point Energy	-852.0319841
CPCM Dielectric	-0.02086699	Eh
Nuclear Repulsion	1530.62097908	Eh
Dispersion correction	-0.020131533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License