Empenthrin-EZ_CONF426_octanol

Title:	Empenthrin-EZ_CONF426_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459178
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_CONF426_octanol
O	-1.050359	0.095608	0.121060
O	0.152221	-0.946792	1.691704
C	2.196509	1.351617	0.913841
C	2.642405	0.017691	0.397249
C	1.230217	0.495454	0.111143
C	2.001319	1.521617	2.400028
C	2.673282	2.614773	0.237651
C	3.593103	-0.143015	-0.718321
C	0.095814	-0.201303	0.744176
C	4.516678	-1.104985	-0.812214
C	4.720995	-2.165898	0.235897
C	5.440585	-1.173061	-1.989554
C	-2.260856	-0.519592	0.602013
C	-3.395024	0.382162	0.167707
C	-2.326638	-1.893890	0.116788
C	-3.436860	1.670887	0.932270
C	-4.244662	0.017027	-0.791762
C	-5.390858	0.801491	-1.343265
C	-2.364151	-3.029075	-0.271298
C	-5.134872	1.211239	-2.791934
H	2.694166	-0.751224	1.160944
H	1.032426	0.855036	-0.892718
H	1.754730	0.593327	2.910734
H	2.917982	1.906617	2.851019
H	1.207463	2.242200	2.609060
H	3.673077	2.881075	0.587185
H	2.712956	2.530426	-0.847551
H	2.008558	3.447842	0.474426
H	3.524051	0.578276	-1.526919
H	5.303941	-2.999052	-0.158097
H	5.267942	-1.778176	1.099197
H	3.782419	-2.577189	0.609314
H	6.486515	-1.131804	-1.672818
H	5.319889	-2.118260	-2.526350
H	5.270882	-0.361114	-2.696898
H	-2.240264	-0.545601	1.697025
H	-3.617093	1.482009	1.993866
H	-2.487364	2.205843	0.865442
H	-4.213599	2.346315	0.581790
H	-4.097653	-0.950897	-1.263720
H	-5.603440	1.687103	-0.743994
H	-6.290335	0.180088	-1.304789
H	-2.398016	-4.043038	-0.602719
H	-4.935438	0.343307	-3.422668
H	-5.998288	1.730861	-3.209362
H	-4.275358	1.878877	-2.865629

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	1.337962
O1	C13	1.440517
O2	C9	1.206957
C3	C4	1.498349
C3	C6	1.508559
C3	C7	1.510003
C3	C5	1.520217
C4	C5	1.518021
C4	C8	1.474500
C4	H21	1.084961
C5	H22	1.084508
C5	C9	1.474134
C6	H25	1.092310
C6	H23	1.087818
C6	H24	1.091737
C7	H26	1.092099
C7	H27	1.089198
C7	H28	1.091753
C8	C10	1.336859
C8	H29	1.085753
C10	C12	1.498121
C10	C11	1.505264
C11	H31	1.093054
C11	H30	1.090506
C11	H32	1.090654
C12	H34	1.093672
C12	H33	1.093615
C12	H35	1.090134
C13	C15	1.458926
C13	H36	1.095514
C13	C14	1.512653
C14	C16	1.499039
C14	C17	1.332587
C15	C19	1.200276
C16	H38	1.091873
C16	H39	1.087365
C16	H37	1.093227
C17	H40	1.086845
C17	C18	1.494425
C18	H41	1.090241
C18	C20	1.527110
C18	H42	1.093929
C19	H43	1.067290
C20	H44	1.091286
C20	H46	1.090842
C20	H45	1.090752

Solvation input


CPCM Dielectric	-0.02227736Eh
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	-852.01152586	Eh
Nuclear Repulsion	1520.50796859	Eh
Electronic Energy	-2372.51949445	Eh
One Electron Energy	-4174.63854641	Eh
Two Electron Energy	1802.11905196	Eh
Potential Energy	-1699.97984003	Eh
Kinetic Energy	847.96831417	Eh
Virial Ratio	2.00476812
Dispersion correction	-0.019027977	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.43986	-6.54113	-0.10127
y	9.52954	-8.65831	0.87124
z	-5.90698	5.28807	-0.61891
μ [Debye]			2.72857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-852.01152586	Eh
Final Single Point Energy	-852.03055384
CPCM Dielectric	-0.02227736	Eh
Nuclear Repulsion	1520.50796859	Eh
Dispersion correction	-0.019027977	Eh

Report data

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