Kinoprene_CONF105_octanol

Title:	Kinoprene_CONF105_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350289
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_CONF105_octanol
O	3.844749	-0.657766	1.365165
O	3.579437	-1.160008	-0.794289
C	-4.019442	-0.113580	0.226406
C	-3.451214	1.107785	0.955225
C	-3.814085	2.457263	0.337474
C	-3.288829	2.678393	-1.082255
C	-1.787018	2.459730	-1.279770
C	-3.198814	-1.376390	0.547007
C	-5.488170	-0.328846	0.569830
C	-1.410526	2.667911	-2.742408
C	-0.947057	3.355631	-0.377021
C	-1.864307	-1.342348	-0.114833
C	-0.693574	-1.237052	0.522852
C	0.612781	-1.149834	-0.124587
C	0.648974	-1.158796	-1.619185
C	1.686343	-1.040418	0.688375
C	3.092670	-0.966535	0.295400
C	5.253405	-0.592001	1.175630
C	5.847714	-1.915599	1.037644
C	6.352687	-3.001599	0.952176
H	-3.948349	0.050225	-0.855167
H	-3.800291	1.084953	1.993604
H	-2.361941	1.030058	1.013805
H	-4.901308	2.583212	0.327909
H	-3.437692	3.248048	0.992724
H	-3.538273	3.701266	-1.387752
H	-3.828903	2.027729	-1.777823
H	-1.555299	1.418084	-1.028686
H	-3.747188	-2.253166	0.186137
H	-3.094254	-1.488290	1.630440
H	-5.921938	-1.141149	-0.016606
H	-5.611573	-0.580456	1.626274
H	-6.082981	0.565533	0.375068
H	-1.968976	1.997233	-3.399068
H	-0.347891	2.482785	-2.912598
H	-1.619366	3.691627	-3.064399
H	-1.132223	3.168485	0.682043
H	0.119633	3.196576	-0.548231
H	-1.155665	4.412378	-0.565189
H	-1.886675	-1.371622	-1.200668
H	-0.692213	-1.208026	1.608977
H	1.644080	-1.026466	-2.025805
H	0.013739	-0.362001	-2.011689
H	0.247845	-2.098160	-2.004876
H	1.509561	-1.002672	1.757313
H	5.643297	-0.104267	2.069163
H	5.512246	0.034240	0.318969
H	6.797690	-3.967915	0.868217

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	1.343636
O1	C18	1.422870
O2	C17	1.209048
C3	H21	1.096215
C3	C8	1.539774
C3	C9	1.523628
C3	C4	1.531598
C4	H22	1.095722
C4	C5	1.527869
C4	H23	1.093613
C5	C6	1.529844
C5	H24	1.094536
C5	H25	1.093785
C6	H26	1.096275
C6	H27	1.094924
C6	C7	1.530445
C7	C10	1.524597
C7	H28	1.096250
C7	C11	1.524181
C8	H30	1.094204
C8	H29	1.095298
C8	C12	1.490000
C9	H33	1.091625
C9	H32	1.092982
C9	H31	1.091741
C10	H35	1.091984
C10	H34	1.092189
C10	H36	1.093292
C11	H39	1.093453
C11	H38	1.091989
C11	H37	1.091296
C12	H40	1.086460
C12	C13	1.337290
C13	H41	1.086514
C13	C14	1.460598
C14	C15	1.495063
C14	C16	1.351079
C15	H42	1.083091
C15	H44	1.091818
C15	H43	1.092001
C16	H45	1.084115
C16	C17	1.462068
C18	H47	1.092266
C18	H46	1.090092
C18	C19	1.457448
C19	C20	1.200708
C20	H48	1.067166

Solvation input


CPCM Dielectric	-0.02205564Eh
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	-853.24483425	Eh
Nuclear Repulsion	1520.20498529	Eh
Electronic Energy	-2373.44981954	Eh
One Electron Energy	-4174.72835069	Eh
Two Electron Energy	1801.27853115	Eh
Potential Energy	-1702.39032403	Eh
Kinetic Energy	849.14548977	Eh
Virial Ratio	2.00482761
Dispersion correction	-0.022183511	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.77000	35.49630	-1.27369
y	17.39970	-17.10995	0.28975
z	-7.01287	7.50654	0.49367
μ [Debye]			3.54939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24483425	Eh
Final Single Point Energy	-853.26701776
CPCM Dielectric	-0.02205564	Eh
Nuclear Repulsion	1520.20498529	Eh
Dispersion correction	-0.022183511	Eh

Report data

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