Kinoprene_CONF33_gas

Title:	Kinoprene_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350391
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF33_gas
O	3.529061	-1.773159	1.298776
O	3.142308	-1.812858	-0.902376
C	-4.407125	-0.197612	0.137985
C	-3.758524	1.165658	0.405785
C	-2.630530	1.564032	-0.540109
C	-2.090725	2.959462	-0.251736
C	-0.907754	3.375420	-1.128864
C	-3.566158	-1.384059	0.641093
C	-5.789994	-0.257039	0.781439
C	-0.595539	4.855481	-0.933942
C	0.335621	2.534241	-0.853599
C	-2.257223	-1.562123	-0.048315
C	-1.070898	-1.620898	0.562524
C	0.219635	-1.736964	-0.110392
C	0.215862	-1.837971	-1.603882
C	1.320794	-1.717685	0.667099
C	2.717982	-1.771888	0.222171
C	4.924463	-1.774738	1.044857
C	5.424560	-0.454503	0.684387
C	5.860239	0.629138	0.413903
H	-4.535176	-0.310167	-0.946245
H	-4.536852	1.934518	0.350484
H	-3.395457	1.190058	1.440149
H	-1.820377	0.838981	-0.473418
H	-2.993578	1.524423	-1.573438
H	-1.789273	3.024178	0.800906
H	-2.901450	3.686128	-0.375434
H	-1.196603	3.227137	-2.176784
H	-4.155287	-2.297094	0.492908
H	-3.414296	-1.289927	1.721096
H	-5.724539	-0.121274	1.863345
H	-6.440051	0.527265	0.392308
H	-6.280946	-1.214243	0.598972
H	-0.307273	5.060329	0.099815
H	-1.458916	5.481497	-1.165117
H	0.227401	5.178191	-1.573470
H	1.168855	2.844004	-1.485805
H	0.655560	2.642202	0.185491
H	0.175101	1.470987	-1.034472
H	-2.306516	-1.638186	-1.131063
H	-1.040670	-1.536297	1.645092
H	-0.238833	-0.944953	-2.038689
H	-0.390038	-2.688426	-1.921199
H	1.208915	-1.947522	-2.020591
H	1.186583	-1.641968	1.739630
H	5.185303	-2.494392	0.265208
H	5.388670	-2.102095	1.975720
H	6.238975	1.589792	0.159820

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	C17	1.347935
O1	C18	1.418317
O2	C17	1.202638
C3	H21	1.097552
C3	C8	1.538831
C3	C9	1.526398
C3	C4	1.533266
C4	H23	1.096504
C4	H22	1.095444
C4	C5	1.525053
C5	H24	1.089263
C5	H25	1.095966
C5	C6	1.523737
C6	C7	1.530292
C6	H27	1.095728
C6	H26	1.096867
C7	C11	1.526216
C7	C10	1.525140
C7	H28	1.097068
C8	H30	1.094682
C8	H29	1.096661
C8	C12	1.490067
C9	H32	1.090472
C9	H33	1.091131
C9	H31	1.092354
C10	H36	1.091040
C10	H34	1.092572
C10	H35	1.091218
C11	H38	1.092577
C11	H39	1.090409
C11	H37	1.090833
C12	H40	1.086535
C12	C13	1.335644
C13	H41	1.086289
C13	C14	1.460056
C14	C15	1.496906
C14	C16	1.348115
C15	H43	1.091365
C15	H44	1.082498
C15	H42	1.092376
C16	H45	1.083544
C16	C17	1.467322
C18	H47	1.090485
C18	H46	1.092608
C18	C19	1.457071
C19	C20	1.198856
C20	H48	1.063417

Total SCF energy

	Value	Units
Total Energy	-853.22818305	Eh
Nuclear Repulsion	1510.70145209	Eh
Electronic Energy	-2363.92963513	Eh
One Electron Energy	-4155.58771124	Eh
Two Electron Energy	1791.65807611	Eh
Potential Energy	-1702.41854682	Eh
Kinetic Energy	849.19036377	Eh
Virial Ratio	2.00475490
Dispersion correction	-0.020810533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.34500	30.51038	-0.83462
y	19.08212	-19.07513	0.00700
z	-4.22556	4.54593	0.32037
μ [Debye]			2.27244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22818305	Eh
Final Single Point Energy	-853.24899358
Nuclear Repulsion	1510.70145209	Eh
Dispersion correction	-0.020810533	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License