Empenthrin-EZ_CONF148_water

Title:	Empenthrin-EZ_CONF148_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413147
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_CONF148_water
O	-0.731872	-0.916074	-0.319768
O	-0.139023	0.597239	1.221278
C	1.935152	1.446096	-0.979448
C	2.615537	0.590126	0.029621
C	1.323098	0.100765	-0.609257
C	1.296665	2.737009	-0.529868
C	2.488340	1.521664	-2.382142
C	3.892044	-0.116856	-0.240558
C	0.104903	-0.012505	0.204662
C	4.356927	-1.144990	0.474351
C	3.617199	-1.746193	1.628719
C	5.677165	-1.780097	0.163413
C	-2.010680	-1.104528	0.315727
C	-2.989165	-0.050235	-0.133730
C	-2.448673	-2.442265	-0.072325
C	-3.332554	-0.013228	-1.593545
C	-3.516332	0.774820	0.770528
C	-4.521287	1.849049	0.475183
C	-2.844176	-3.530051	-0.391161
C	-5.119783	2.454289	1.735951
H	2.482356	0.921686	1.056187
H	1.427043	-0.665486	-1.368636
H	0.992339	2.725551	0.514051
H	2.012342	3.552513	-0.649401
H	0.422161	2.977596	-1.136834
H	2.882752	0.568429	-2.732848
H	1.708318	1.830968	-3.079861
H	3.292188	2.258281	-2.439300
H	4.494605	0.250290	-1.066195
H	3.488725	-2.821076	1.482222
H	4.185780	-1.629447	2.554739
H	2.631539	-1.310795	1.784913
H	6.345089	-1.739047	1.027529
H	5.554154	-2.838413	-0.079968
H	6.179654	-1.296814	-0.674184
H	-1.898317	-1.074509	1.403185
H	-3.533551	1.003010	-1.931404
H	-2.528359	-0.408833	-2.213941
H	-4.223168	-0.608619	-1.808767
H	-3.206596	0.670553	1.807475
H	-5.319231	1.449120	-0.156464
H	-4.048427	2.638650	-0.118437
H	-3.189623	-4.499143	-0.675235
H	-5.630116	1.699452	2.335735
H	-4.349684	2.907808	2.361646
H	-5.846278	3.229377	1.492316

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	C13	1.440388
O1	C9	1.338528
O2	C9	1.210287
C3	C5	1.523669
C3	C6	1.508723
C3	C4	1.487894
C3	C7	1.509728
C4	C5	1.522510
C4	H21	1.086971
C4	C8	1.484012
C5	H22	1.083790
C5	C9	1.469453
C6	H23	1.087434
C6	H24	1.091572
C6	H25	1.091351
C7	H26	1.089593
C7	H27	1.091291
C7	H28	1.091807
C8	C10	1.335766
C8	H29	1.086072
C10	C11	1.497066
C10	C12	1.497689
C11	H31	1.092898
C11	H32	1.088804
C11	H30	1.092401
C12	H34	1.092886
C12	H35	1.089783
C12	H33	1.092934
C13	H36	1.093660
C13	C14	1.506977
C13	C15	1.460124
C14	C16	1.500115
C14	C17	1.332780
C15	C19	1.200565
C16	H39	1.092705
C16	H38	1.090011
C16	H37	1.089628
C17	H40	1.087229
C17	C18	1.500377
C18	H42	1.095195
C18	H41	1.093451
C18	C20	1.521200
C19	H43	1.067320
C20	H45	1.090975
C20	H46	1.089915
C20	H44	1.090853

Solvation input


CPCM Dielectric	-0.02437645Eh
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	-851.99734907	Eh
Nuclear Repulsion	1542.62558122	Eh
Electronic Energy	-2394.62293029	Eh
One Electron Energy	-4219.05608925	Eh
Two Electron Energy	1824.43315896	Eh
Potential Energy	-1699.97893767	Eh
Kinetic Energy	847.98158860	Eh
Virial Ratio	2.00473567
Dispersion correction	-0.020068891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.33685	-4.25596	0.08089
y	9.25603	-9.40757	-0.15154
z	-2.01945	1.16169	-0.85776
μ [Debye]			2.22355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99734907	Eh
Final Single Point Energy	-852.01741796
CPCM Dielectric	-0.02437645	Eh
Nuclear Repulsion	1542.62558122	Eh
Dispersion correction	-0.020068891	Eh

Report data

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