Empenthrin-EZ_CONF3_water

Title:	Empenthrin-EZ_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459249
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_CONF3_water
O	-1.031458	-1.125320	-0.427870
O	-0.277907	-0.228082	1.476492
C	1.612647	1.317002	-0.515795
C	2.372184	0.200038	0.131368
C	1.034667	-0.089761	-0.524840
C	1.020249	2.388130	0.366278
C	2.057500	1.845521	-1.857560
C	3.592457	-0.390984	-0.449732
C	-0.123084	-0.462190	0.300066
C	4.701263	-0.677017	0.239111
C	4.837768	-0.408983	1.715352
C	5.890457	-1.294294	-0.429964
C	-2.249426	-1.477501	0.230058
C	-3.168701	-0.286676	0.456874
C	-2.896278	-2.479544	-0.611344
C	-4.039009	-0.444055	1.662400
C	-3.153074	0.745162	-0.384922
C	-3.958840	2.001729	-0.304989
C	-3.461335	-3.299536	-1.282039
C	-3.062457	3.226049	-0.137203
H	2.337712	0.217730	1.216093
H	1.074535	-0.585899	-1.488140
H	0.803773	2.046024	1.375472
H	1.726597	3.216221	0.450128
H	0.098200	2.786863	-0.062669
H	1.231517	2.355301	-2.356693
H	2.865109	2.569482	-1.732813
H	2.412491	1.062940	-2.526570
H	3.569733	-0.615414	-1.511887
H	4.106773	-0.969200	2.301815
H	5.825370	-0.692527	2.077764
H	4.696567	0.646074	1.956034
H	6.147041	-2.249972	0.034679
H	5.721957	-1.469779	-1.492339
H	6.772877	-0.657383	-0.326804
H	-2.023189	-1.940013	1.197319
H	-4.584009	-1.390833	1.630662
H	-3.430551	-0.463217	2.570061
H	-4.771994	0.352512	1.764701
H	-2.462259	0.716899	-1.223961
H	-4.688335	1.965431	0.504335
H	-4.530873	2.108823	-1.231605
H	-3.962122	-4.025317	-1.883736
H	-2.336622	3.298798	-0.949111
H	-3.650197	4.144469	-0.135986
H	-2.507877	3.182139	0.800826

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	1.339692
O1	C13	1.428407
O2	C9	1.209444
C3	C5	1.520896
C3	C4	1.497773
C3	C7	1.509159
C3	C6	1.508742
C4	C5	1.517743
C4	H21	1.085417
C4	C8	1.475144
C5	H22	1.084292
C5	C9	1.469544
C6	H23	1.087369
C6	H24	1.091647
C6	H25	1.092318
C7	H27	1.091748
C7	H28	1.089048
C7	H26	1.091447
C8	H29	1.085845
C8	C10	1.336327
C10	C11	1.506573
C10	C12	1.497623
C11	H31	1.089540
C11	H30	1.091850
C11	H32	1.091334
C12	H35	1.093143
C12	H34	1.089875
C12	H33	1.093183
C13	C15	1.459611
C13	C14	1.521373
C13	H36	1.095762
C14	C16	1.495158
C14	C17	1.331749
C15	C19	1.200628
C16	H38	1.092903
C16	H37	1.092896
C16	H39	1.087314
C17	H40	1.087203
C17	C18	1.494861
C18	C20	1.526635
C18	H42	1.094216
C18	H41	1.090177
C19	H43	1.067513
C20	H45	1.090383
C20	H46	1.090590
C20	H44	1.091478

Solvation input


CPCM Dielectric	-0.02550862Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-851.99718748	Eh
Nuclear Repulsion	1555.70015571	Eh
Electronic Energy	-2407.69734318	Eh
One Electron Energy	-4245.07415209	Eh
Two Electron Energy	1837.37680890	Eh
Potential Energy	-1699.97418949	Eh
Kinetic Energy	847.97700201	Eh
Virial Ratio	2.00474091
Dispersion correction	-0.020846378	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.62846	-9.45170	0.17676
y	14.71018	-14.38678	0.32340
z	0.82807	-1.48254	-0.65447
μ [Debye]			1.90916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99718748	Eh
Final Single Point Energy	-852.01803385
CPCM Dielectric	-0.02550862	Eh
Nuclear Repulsion	1555.70015571	Eh
Dispersion correction	-0.020846378	Eh

Report data

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