Empenthrin-EZ_CONF25_water

Title:	Empenthrin-EZ_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459237
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_CONF25_water
O	-1.047988	-1.155619	-0.367481
O	-0.166265	-0.543571	1.596370
C	1.646040	1.101950	-0.431499
C	2.433574	0.008186	0.227156
C	1.110556	-0.323639	-0.419238
C	1.022118	2.162123	0.442006
C	2.085119	1.624415	-1.776487
C	3.673387	-0.538420	-0.367327
C	-0.059773	-0.673981	0.399761
C	4.889741	-0.511965	0.186328
C	5.203336	0.106437	1.513660
C	6.068871	-1.111568	-0.518519
C	-2.298288	-1.412751	0.268443
C	-3.076675	-0.147128	0.592349
C	-3.058660	-2.257391	-0.648572
C	-4.104013	-0.357686	1.659032
C	-2.834108	0.991744	-0.053853
C	-3.517389	2.307390	0.143239
C	-3.711217	-2.946465	-1.383970
C	-4.392314	2.668791	-1.054404
H	2.406008	0.041171	1.311490
H	1.152418	-0.826460	-1.379529
H	1.712795	3.001910	0.540633
H	0.100392	2.547472	-0.000225
H	0.795169	1.813241	1.447186
H	2.474377	0.841880	-2.426647
H	1.248164	2.097249	-2.293310
H	2.867010	2.377000	-1.656546
H	3.572522	-0.999515	-1.345691
H	4.334413	0.520379	2.021206
H	5.666774	-0.623396	2.181982
H	5.929455	0.914498	1.392538
H	6.841573	-0.359433	-0.697514
H	6.533946	-1.890809	0.090727
H	5.796822	-1.550950	-1.477879
H	-2.134278	-1.974270	1.195500
H	-3.627020	-0.604317	2.610731
H	-4.734769	0.513773	1.814968
H	-4.758942	-1.196282	1.410769
H	-2.074146	0.999362	-0.830566
H	-2.751782	3.078668	0.267985
H	-4.117201	2.319693	1.053342
H	-4.277314	-3.569405	-2.040662
H	-4.833131	3.658786	-0.932859
H	-3.815742	2.675175	-1.980636
H	-5.206131	1.952860	-1.175591

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	1.340598
O1	C13	1.426102
O2	C9	1.208396
C3	C6	1.508727
C3	C7	1.508228
C3	C5	1.522891
C3	C4	1.500119
C4	H21	1.085186
C4	C5	1.509407
C4	C8	1.479637
C5	H22	1.084777
C5	C9	1.470772
C6	H25	1.087939
C6	H23	1.091789
C6	H24	1.092539
C7	H28	1.091844
C7	H26	1.089308
C7	H27	1.091408
C8	C10	1.336694
C8	H29	1.086268
C10	C12	1.498893
C10	C11	1.497522
C11	H32	1.093107
C11	H30	1.088108
C11	H31	1.092742
C12	H35	1.089697
C12	H33	1.093076
C12	H34	1.093020
C13	C14	1.520724
C13	C15	1.460308
C13	H36	1.096192
C14	C17	1.331708
C14	C16	1.495851
C15	C19	1.200610
C16	H37	1.092740
C16	H39	1.092616
C16	H38	1.087019
C17	C18	1.495541
C17	H40	1.086685
C18	H41	1.093885
C18	H42	1.090052
C18	C20	1.526582
C19	H43	1.067598
C20	H45	1.091046
C20	H44	1.090497
C20	H46	1.090661

Solvation input


CPCM Dielectric	-0.02625928Eh
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	-851.99866359	Eh
Nuclear Repulsion	1549.17312189	Eh
Electronic Energy	-2401.17178548	Eh
One Electron Energy	-4231.92034932	Eh
Two Electron Energy	1830.74856385	Eh
Potential Energy	-1699.97706403	Eh
Kinetic Energy	847.97840044	Eh
Virial Ratio	2.00474100
Dispersion correction	-0.020799008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.27840	-8.10800	0.17040
y	15.02707	-14.50993	0.51713
z	-1.18790	0.47879	-0.70912
μ [Debye]			2.27248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-851.99866359	Eh
Final Single Point Energy	-852.0194626
CPCM Dielectric	-0.02625928	Eh
Nuclear Repulsion	1549.17312189	Eh
Dispersion correction	-0.020799008	Eh

Report data

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