Kinoprene_CONF83_octanol

Title:	Kinoprene_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350086
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_CONF83_octanol
O	3.663802	-2.146037	1.352313
O	3.337397	-1.585251	-0.784347
C	-4.327281	-0.247833	0.207621
C	-3.784202	1.168836	0.424651
C	-2.682631	1.615693	-0.531589
C	-2.292682	3.075739	-0.327912
C	-1.056561	3.518880	-1.112585
C	-3.391405	-1.353030	0.723158
C	-5.686814	-0.395800	0.883872
C	-1.244946	3.374079	-2.618734
C	-0.684728	4.953656	-0.756880
C	-2.083667	-1.462282	0.017506
C	-0.897783	-1.553897	0.629692
C	0.392658	-1.649198	-0.044618
C	0.399084	-1.627860	-1.539874
C	1.486193	-1.748877	0.743399
C	2.880711	-1.812144	0.312312
C	5.066560	-2.194874	1.118833
C	5.638571	-0.860116	0.993030
C	6.116761	0.238566	0.914546
H	-4.467587	-0.400810	-0.869882
H	-4.619302	1.871654	0.327565
H	-3.436268	1.264235	1.460184
H	-1.793235	0.993712	-0.404362
H	-3.021041	1.457259	-1.560229
H	-2.106728	3.245593	0.738602
H	-3.138701	3.721874	-0.592313
H	-0.223138	2.871237	-0.813071
H	-3.913493	-2.309820	0.596255
H	-3.232162	-1.230571	1.799153
H	-5.611120	-0.229551	1.961477
H	-6.405682	0.325204	0.490917
H	-6.105383	-1.392924	0.733787
H	-2.106995	3.951145	-2.964731
H	-1.400886	2.336739	-2.919345
H	-0.369533	3.736071	-3.162030
H	0.225804	5.269578	-1.270282
H	-1.478637	5.649769	-1.039904
H	-0.513145	5.069939	0.315364
H	-2.136477	-1.486321	-1.067510
H	-0.868530	-1.532059	1.715653
H	0.022284	-0.670148	-1.906447
H	-0.267562	-2.398215	-1.930944
H	1.381498	-1.785909	-1.967639
H	1.336691	-1.790096	1.816492
H	5.303983	-2.796717	0.238690
H	5.489290	-2.701081	1.986826
H	6.553004	1.209870	0.844789

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	1.343993
O1	C18	1.422894
O2	C17	1.209423
C3	C4	1.532641
C3	H21	1.097315
C3	C8	1.537239
C3	C9	1.525628
C4	C5	1.525626
C4	H22	1.095797
C4	H23	1.096580
C5	C6	1.524887
C5	H25	1.094405
C5	H24	1.092736
C6	C7	1.529732
C6	H27	1.096880
C6	H26	1.095847
C7	H28	1.097153
C7	C11	1.524260
C7	C10	1.524776
C8	H29	1.097327
C8	H30	1.094587
C8	C12	1.489986
C9	H31	1.092978
C9	H33	1.091779
C9	H32	1.091344
C10	H35	1.091219
C10	H34	1.093548
C10	H36	1.092042
C11	H39	1.092094
C11	H37	1.091997
C11	H38	1.093146
C12	H40	1.086566
C12	C13	1.337717
C13	H41	1.086574
C13	C14	1.459114
C14	C15	1.495422
C14	C16	1.351564
C15	H44	1.083097
C15	H43	1.091238
C15	H42	1.092505
C16	C17	1.460999
C16	H45	1.084241
C18	H47	1.090118
C18	H46	1.092354
C18	C19	1.457601
C19	C20	1.200803
C20	H48	1.067055

Solvation input


CPCM Dielectric	-0.02211807Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24561220	Eh
Nuclear Repulsion	1484.19370018	Eh
Electronic Energy	-2337.43931238	Eh
One Electron Energy	-4102.93110930	Eh
Two Electron Energy	1765.49179692	Eh
Potential Energy	-1702.39407593	Eh
Kinetic Energy	849.14846373	Eh
Virial Ratio	2.00482501
Dispersion correction	-0.019682071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.60559	33.32684	-1.27875
y	20.89135	-21.16433	-0.27298
z	-7.16675	7.65648	0.48972
μ [Debye]			3.54900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2456122	Eh
Final Single Point Energy	-853.26529427
CPCM Dielectric	-0.02211807	Eh
Nuclear Repulsion	1484.19370018	Eh
Dispersion correction	-0.019682071	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License