Kinoprene_CONF576_octanol

Title:	Kinoprene_CONF576_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350123
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_CONF576_octanol
O	4.211594	-2.295224	1.538316
O	3.726940	-3.042952	-0.509868
C	-2.968093	0.447025	-0.159810
C	-4.092762	1.236081	0.514956
C	-4.410345	2.596658	-0.101573
C	-3.230051	3.561981	-0.090863
C	-3.569495	4.997672	-0.494959
C	-2.686380	-0.829681	0.652780
C	-3.287575	0.131215	-1.615446
C	-2.347222	5.894562	-0.331998
C	-4.104522	5.084203	-1.920450
C	-1.519856	-1.603468	0.136707
C	-0.308444	-1.574404	0.702746
C	0.883528	-2.243236	0.189932
C	0.733755	-3.098687	-1.026947
C	2.033344	-2.030626	0.866516
C	3.365502	-2.521896	0.519508
C	5.572198	-2.667515	1.351071
C	6.270270	-1.752735	0.456622
C	6.864071	-0.995490	-0.261576
H	-2.052853	1.048807	-0.132455
H	-5.000958	0.622534	0.512856
H	-3.831515	1.384573	1.568714
H	-4.785233	2.465607	-1.120096
H	-5.237663	3.040199	0.462755
H	-2.437916	3.193079	-0.752567
H	-2.796998	3.574641	0.916242
H	-4.350023	5.363516	0.183714
H	-3.581186	-1.461849	0.638589
H	-2.508347	-0.550502	1.694896
H	-2.473335	-0.404924	-2.105686
H	-4.186076	-0.486661	-1.696458
H	-3.459731	1.037664	-2.197655
H	-1.532531	5.572875	-0.986115
H	-1.970492	5.878154	0.692940
H	-2.575758	6.933120	-0.580302
H	-5.038279	4.534748	-2.048165
H	-4.300545	6.119814	-2.206151
H	-3.383285	4.678526	-2.635436
H	-1.680339	-2.185758	-0.764980
H	-0.172062	-0.983384	1.604633
H	-0.065473	-3.826092	-0.876243
H	1.636436	-3.638824	-1.285371
H	0.446912	-2.490483	-1.887275
H	1.990212	-1.420243	1.761376
H	5.658879	-3.694579	0.989464
H	6.022798	-2.629052	2.342920
H	7.376491	-0.331181	-0.921695

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	1.422991
O1	C17	1.343585
O2	C17	1.209029
C3	C9	1.523378
C3	C8	1.539364
C3	C4	1.530620
C3	H21	1.095698
C4	C5	1.527134
C4	H22	1.096022
C4	H23	1.095767
C5	H25	1.095285
C5	C6	1.524814
C5	H24	1.093208
C6	C7	1.529616
C6	H27	1.096337
C6	H26	1.096092
C7	C10	1.524769
C7	H28	1.097116
C7	C11	1.525046
C8	H29	1.095680
C8	H30	1.093454
C8	C12	1.491930
C9	H31	1.091223
C9	H33	1.090988
C9	H32	1.093452
C10	H34	1.093194
C10	H35	1.092105
C10	H36	1.092010
C11	H39	1.093600
C11	H38	1.092035
C11	H37	1.090923
C12	H40	1.085291
C12	C13	1.337447
C13	H41	1.086878
C13	C14	1.459833
C14	C15	1.494999
C14	C16	1.350943
C15	H43	1.083219
C15	H44	1.091950
C15	H42	1.091144
C16	H45	1.084067
C16	C17	1.461645
C18	H47	1.090084
C18	H46	1.092307
C18	C19	1.457452
C19	C20	1.200761
C20	H48	1.067538

Solvation input


CPCM Dielectric	-0.02210018Eh
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	-853.24614750	Eh
Nuclear Repulsion	1427.39969706	Eh
Electronic Energy	-2280.64584456	Eh
One Electron Energy	-3989.21567887	Eh
Two Electron Energy	1708.56983431	Eh
Potential Energy	-1702.39565818	Eh
Kinetic Energy	849.14951068	Eh
Virial Ratio	2.00482440
Dispersion correction	-0.018826717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.49670	40.28610	-1.21061
y	29.15436	-28.74900	0.40536
z	-8.28522	8.87421	0.58899
μ [Debye]			3.57373

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2461475	Eh
Final Single Point Energy	-853.26497421
CPCM Dielectric	-0.02210018	Eh
Nuclear Repulsion	1427.39969706	Eh
Dispersion correction	-0.018826717	Eh

Report data

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