Kinoprene_CONF301_octanol

Title:	Kinoprene_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350198
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_CONF301_octanol
O	3.750894	-0.351469	0.283259
O	3.285518	-2.338278	-0.623418
C	-4.276875	-0.431412	0.038667
C	-3.625462	0.516536	-0.973327
C	-2.959587	1.757373	-0.387089
C	-2.189291	2.538376	-1.447830
C	-1.361009	3.721429	-0.934832
C	-3.273722	-0.980484	1.068224
C	-5.457740	0.207573	0.760479
C	-2.221068	4.786221	-0.262555
C	-0.228291	3.276464	-0.013643
C	-2.055389	-1.573615	0.448540
C	-0.818005	-1.108688	0.653428
C	0.405366	-1.642929	0.064176
C	0.284456	-2.832043	-0.832993
C	1.552155	-0.996527	0.369730
C	2.906363	-1.339200	-0.059752
C	5.126958	-0.528713	-0.030774
C	5.772986	-1.484174	0.860800
C	6.317701	-2.252332	1.605405
H	-4.658954	-1.286001	-0.531757
H	-2.878610	-0.042448	-1.547309
H	-4.384493	0.824887	-1.700355
H	-3.713345	2.400154	0.076346
H	-2.275752	1.463890	0.413676
H	-2.892372	2.900434	-2.206217
H	-1.516007	1.848440	-1.969031
H	-0.900004	4.181315	-1.816492
H	-3.782915	-1.752063	1.656340
H	-2.987902	-0.194754	1.772619
H	-5.964947	-0.513999	1.404284
H	-5.144800	1.040690	1.393042
H	-6.195798	0.589950	0.052634
H	-1.631488	5.672851	-0.020379
H	-2.657902	4.425510	0.671071
H	-3.042024	5.106798	-0.907900
H	0.388904	2.504969	-0.480174
H	0.427329	4.113534	0.234652
H	-0.602652	2.872336	0.929318
H	-2.217966	-2.419912	-0.213523
H	-0.691575	-0.255943	1.314941
H	1.231605	-3.157433	-1.245491
H	-0.387171	-2.604752	-1.663343
H	-0.157712	-3.671642	-0.293125
H	1.484475	-0.120836	1.005120
H	5.581475	0.454973	0.090671
H	5.263314	-0.828183	-1.072439
H	6.801198	-2.938087	2.263453

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	C18	1.422527
O1	C17	1.344062
O2	C17	1.208153
C3	C4	1.532017
C3	H21	1.096216
C3	C9	1.524387
C3	C8	1.538760
C4	H23	1.095344
C4	H22	1.095311
C4	C5	1.525366
C5	C6	1.525940
C5	H24	1.093659
C5	H25	1.093155
C6	C7	1.532590
C6	H26	1.095701
C6	H27	1.095889
C7	H28	1.096059
C7	C11	1.526314
C7	C10	1.524939
C8	C12	1.490016
C8	H29	1.095670
C8	H30	1.093269
C9	H31	1.091975
C9	H33	1.091781
C9	H32	1.091857
C10	H35	1.092059
C10	H34	1.091955
C10	H36	1.092341
C11	H37	1.092605
C11	H38	1.091867
C11	H39	1.092081
C12	H40	1.086728
C12	C13	1.337631
C13	C14	1.459201
C13	H41	1.086627
C14	C16	1.351415
C14	C15	1.494498
C15	H42	1.083109
C15	H43	1.091891
C15	H44	1.091740
C16	H45	1.084037
C16	C17	1.461424
C18	H46	1.090400
C18	H47	1.092402
C18	C19	1.457794
C19	C20	1.200507
C20	H48	1.066328

Solvation input


CPCM Dielectric	-0.02201231Eh
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	-853.24502402	Eh
Nuclear Repulsion	1505.72021462	Eh
Electronic Energy	-2358.96523864	Eh
One Electron Energy	-4145.89892620	Eh
Two Electron Energy	1786.93368757	Eh
Potential Energy	-1702.40043888	Eh
Kinetic Energy	849.15541485	Eh
Virial Ratio	2.00481609
Dispersion correction	-0.021081797	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.22567	33.99191	-1.23377
y	19.55058	-18.89686	0.65373
z	-2.55868	2.68470	0.12603
μ [Debye]			3.56344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24502402	Eh
Final Single Point Energy	-853.26610582
CPCM Dielectric	-0.02201231	Eh
Nuclear Repulsion	1505.72021462	Eh
Dispersion correction	-0.021081797	Eh

Report data

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