Kinoprene_CONF193_octanol

Title:	Kinoprene_CONF193_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350239
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_CONF193_octanol
O	4.211851	-3.497955	0.316573
O	4.905439	-1.376117	0.355518
C	-2.585745	0.982295	0.059163
C	-4.033157	1.056844	0.550710
C	-5.035309	1.677110	-0.418764
C	-4.713662	3.118236	-0.796266
C	-5.813195	3.828470	-1.587743
C	-1.714634	0.362929	1.162440
C	-2.460704	0.201302	-1.242277
C	-5.469092	5.302286	-1.769386
C	-6.063068	3.167137	-2.938844
C	-0.258420	0.381326	0.851110
C	0.517709	-0.706952	0.810335
C	1.953883	-0.712324	0.548214
C	2.611854	0.598802	0.259840
C	2.572308	-1.913243	0.584662
C	3.998919	-2.174589	0.406615
C	5.558827	-3.930887	0.165806
C	6.320539	-3.797714	1.400945
C	6.953185	-3.710724	2.417987
H	-2.220804	2.001359	-0.115490
H	-4.366858	0.043514	0.802206
H	-4.054999	1.622163	1.489088
H	-5.115261	1.056413	-1.315127
H	-6.024940	1.646310	0.049638
H	-3.784042	3.158530	-1.375994
H	-4.519697	3.685145	0.121900
H	-6.740182	3.767667	-1.004130
H	-2.045311	-0.660814	1.363751
H	-1.875414	0.932854	2.085200
H	-2.835388	-0.819505	-1.126340
H	-3.022460	0.667584	-2.052964
H	-1.422961	0.132704	-1.573471
H	-5.324851	5.801589	-0.808909
H	-6.258814	5.837062	-2.300975
H	-4.547181	5.424079	-2.344145
H	-6.822944	3.705979	-3.508811
H	-5.151318	3.150124	-3.542592
H	-6.409227	2.137349	-2.838790
H	0.169638	1.361382	0.658143
H	0.064609	-1.674836	1.006983
H	2.567465	1.246292	1.138066
H	2.080695	1.117615	-0.539564
H	3.650264	0.503575	-0.032752
H	1.965246	-2.791944	0.770902
H	6.058851	-3.400455	-0.647907
H	5.495616	-4.981582	-0.117457
H	7.518723	-3.635786	3.319735

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	1.343408
O1	C18	1.422851
O2	C17	1.209110
C3	H21	1.096438
C3	C4	1.530417
C3	C9	1.522935
C3	C8	1.536121
C4	H23	1.095726
C4	H22	1.096104
C4	C5	1.526079
C5	C6	1.524076
C5	H24	1.093217
C5	H25	1.095317
C6	H27	1.096374
C6	H26	1.096313
C6	C7	1.529654
C7	C10	1.524314
C7	H28	1.097090
C7	C11	1.524884
C8	H29	1.094497
C8	C12	1.489236
C8	H30	1.096426
C9	H32	1.090964
C9	H31	1.093561
C9	H33	1.091470
C10	H34	1.092074
C10	H36	1.093207
C10	H35	1.091894
C11	H38	1.093659
C11	H37	1.092074
C11	H39	1.091009
C12	H40	1.086729
C12	C13	1.337306
C13	C14	1.459908
C13	H41	1.086632
C14	C15	1.495037
C14	C16	1.351290
C15	H43	1.091029
C15	H44	1.083039
C15	H42	1.092014
C16	H45	1.084124
C16	C17	1.461240
C18	H47	1.090043
C18	H46	1.092479
C18	C19	1.457226
C19	C20	1.200909
C20	H48	1.067051

Solvation input


CPCM Dielectric	-0.02222929Eh
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	-853.24742008	Eh
Nuclear Repulsion	1411.04027698	Eh
Electronic Energy	-2264.28769706	Eh
One Electron Energy	-3956.45860285	Eh
Two Electron Energy	1692.17090579	Eh
Potential Energy	-1702.40355843	Eh
Kinetic Energy	849.15613835	Eh
Virial Ratio	2.00481806
Dispersion correction	-0.018851359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.60661	48.15662	-1.44999
y	29.22372	-29.13201	0.09171
z	-12.02167	11.94885	-0.07282
μ [Debye]			3.69758

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24742008	Eh
Final Single Point Energy	-853.26627144
CPCM Dielectric	-0.02222929	Eh
Nuclear Repulsion	1411.04027698	Eh
Dispersion correction	-0.018851359	Eh

Report data

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