Kinoprene_CONF248_gas

Title:	Kinoprene_CONF248_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350420
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_CONF248_gas
O	4.015670	-2.334282	-0.547187
O	3.295827	-2.801308	1.516298
C	-3.660383	-0.085749	-0.475535
C	-2.645075	1.045176	-0.638302
C	-3.215595	2.448624	-0.470841
C	-2.165429	3.524410	-0.725480
C	-2.622844	4.957787	-0.451756
C	-3.037979	-1.439361	-0.869349
C	-4.263533	-0.128675	0.925713
C	-1.449935	5.922223	-0.594898
C	-3.774801	5.382018	-1.357223
C	-1.884856	-1.843235	-0.012429
C	-0.621517	-1.909228	-0.440671
C	0.539470	-2.252361	0.376193
C	0.300235	-2.599806	1.811907
C	1.744010	-2.213272	-0.227615
C	3.050955	-2.485751	0.381933
C	5.352370	-2.520258	-0.110871
C	5.858342	-1.378931	0.640491
C	6.301618	-0.440024	1.239998
H	-4.477870	0.090291	-1.184828
H	-1.824788	0.900644	0.072620
H	-2.189347	0.968651	-1.632183
H	-4.062791	2.576948	-1.151745
H	-3.615028	2.575666	0.540344
H	-1.813536	3.453077	-1.761692
H	-1.291679	3.312218	-0.099580
H	-2.973332	5.004048	0.586716
H	-2.719954	-1.394253	-1.914535
H	-3.815519	-2.208832	-0.812812
H	-4.922154	-0.990418	1.048312
H	-3.491616	-0.187446	1.695904
H	-4.857739	0.760765	1.133732
H	-0.628574	5.655137	0.071973
H	-1.743483	6.947199	-0.363259
H	-1.060295	5.915074	-1.615462
H	-4.658109	4.757017	-1.224263
H	-4.074666	6.411554	-1.155651
H	-3.484646	5.325433	-2.409269
H	-2.111111	-2.075326	1.023504
H	-0.417732	-1.672159	-1.481203
H	-0.171445	-1.759948	2.325823
H	1.210405	-2.853581	2.340218
H	-0.388352	-3.443670	1.883428
H	1.779670	-1.941682	-1.276026
H	5.938476	-2.650764	-1.021060
H	5.450643	-3.428937	0.487823
H	6.680920	0.392001	1.781936

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	1.347918
O1	C18	1.418353
O2	C17	1.202631
C3	C8	1.541020
C3	H21	1.096527
C3	C9	1.526148
C3	C4	1.528507
C4	H23	1.096058
C4	C5	1.524206
C4	H22	1.095066
C5	C6	1.524797
C5	H25	1.094615
C5	H24	1.094458
C6	H26	1.096655
C6	C7	1.529288
C6	H27	1.095543
C7	H28	1.096999
C7	C11	1.525401
C7	C10	1.525235
C8	H29	1.093430
C8	C12	1.492353
C8	H30	1.095377
C9	H32	1.092018
C9	H33	1.089705
C9	H31	1.091519
C10	H36	1.092438
C10	H35	1.091056
C10	H34	1.091185
C11	H39	1.092791
C11	H38	1.091098
C11	H37	1.090201
C12	H40	1.085456
C12	C13	1.335579
C13	H41	1.086479
C13	C14	1.460444
C14	C16	1.347972
C14	C15	1.496404
C15	H43	1.082554
C15	H44	1.091501
C15	H42	1.091766
C16	H45	1.083604
C16	C17	1.467617
C18	H46	1.090411
C18	H47	1.092607
C18	C19	1.457114
C19	C20	1.198936
C20	H48	1.062936

Total SCF energy

	Value	Units
Total Energy	-853.22965470	Eh
Nuclear Repulsion	1442.07662220	Eh
Electronic Energy	-2295.30627690	Eh
One Electron Energy	-4018.26845872	Eh
Two Electron Energy	1722.96218182	Eh
Potential Energy	-1702.41734133	Eh
Kinetic Energy	849.18768662	Eh
Virial Ratio	2.00475981
Dispersion correction	-0.018768818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.40857	36.62568	-0.78289
y	28.82678	-28.59307	0.23371
z	-3.78231	3.32555	-0.45676
μ [Debye]			2.37921

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2296547	Eh
Final Single Point Energy	-853.24842352
Nuclear Repulsion	1442.0766222	Eh
Dispersion correction	-0.018768818	Eh

Report data

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