Kinoprene_CONF269_octanol

Title:	Kinoprene_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350210
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_CONF269_octanol
O	3.942068	-2.503954	1.573360
O	3.709925	-2.287613	-0.636990
C	-3.651293	-0.059524	-0.040245
C	-2.769622	1.166677	0.200488
C	-3.204148	2.422798	-0.547770
C	-2.222633	3.572414	-0.341885
C	-2.525491	4.860703	-1.114655
C	-3.014147	-1.326764	0.554013
C	-5.055112	0.120475	0.525237
C	-2.453656	4.660165	-2.624991
C	-3.858600	5.482952	-0.712113
C	-1.705169	-1.666163	-0.071086
C	-0.549054	-1.764944	0.593649
C	0.749874	-2.050668	-0.009223
C	0.794976	-2.274756	-1.486836
C	1.810950	-2.090235	0.826278
C	3.211349	-2.302331	0.464393
C	5.341790	-2.696649	1.407657
C	6.033902	-1.453522	1.093115
C	6.623154	-0.433773	0.860593
H	-3.735822	-0.209295	-1.124256
H	-2.728493	1.371620	1.277413
H	-1.742458	0.932347	-0.097669
H	-3.286265	2.185698	-1.613607
H	-4.203212	2.727906	-0.224712
H	-1.218196	3.231650	-0.617375
H	-2.174148	3.807742	0.727204
H	-1.738209	5.573662	-0.843950
H	-3.703629	-2.163584	0.393531
H	-2.901972	-1.213571	1.636879
H	-5.025018	0.285883	1.605322
H	-5.572457	0.969557	0.076930
H	-5.670868	-0.763027	0.345258
H	-2.536621	5.613011	-3.151978
H	-3.259187	4.020487	-2.991782
H	-1.508127	4.202499	-2.924485
H	-3.994943	6.458849	-1.182890
H	-4.705726	4.861768	-1.010852
H	-3.923307	5.630542	0.368287
H	-1.727679	-1.822376	-1.146347
H	-0.551244	-1.599037	1.667546
H	0.082269	-3.051071	-1.769722
H	1.773240	-2.567280	-1.847964
H	0.497334	-1.367204	-2.016419
H	1.628499	-1.947988	1.885460
H	5.552734	-3.452721	0.648062
H	5.696178	-3.083384	2.363259
H	7.143114	0.473837	0.649014

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	1.343283
O1	C18	1.422607
O2	C17	1.209065
C3	C4	1.529335
C3	H21	1.097568
C3	C8	1.537854
C3	C9	1.524099
C4	H23	1.094931
C4	C5	1.525301
C4	H22	1.097024
C5	C6	1.525574
C5	H25	1.093429
C5	H24	1.094974
C6	H27	1.095756
C6	C7	1.532509
C6	H26	1.095860
C7	C10	1.525284
C7	C11	1.525258
C7	H28	1.096086
C8	H29	1.096087
C8	H30	1.094529
C8	C12	1.489753
C9	H31	1.093092
C9	H32	1.090672
C9	H33	1.091844
C10	H34	1.092023
C10	H35	1.092064
C10	H36	1.092328
C11	H38	1.092125
C11	H39	1.092352
C11	H37	1.092060
C12	C13	1.337248
C12	H40	1.086782
C13	H41	1.086639
C13	C14	1.460242
C14	C15	1.495189
C14	C16	1.351114
C15	H43	1.083044
C15	H42	1.091165
C15	H44	1.092108
C16	H45	1.084154
C16	C17	1.461870
C18	H47	1.090105
C18	H46	1.092303
C18	C19	1.457162
C19	C20	1.200488
C20	H48	1.067183

Solvation input


CPCM Dielectric	-0.02203858Eh
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	-853.24660419	Eh
Nuclear Repulsion	1439.60742269	Eh
Electronic Energy	-2292.85402689	Eh
One Electron Energy	-4013.74289845	Eh
Two Electron Energy	1720.88887157	Eh
Potential Energy	-1702.39655902	Eh
Kinetic Energy	849.14995483	Eh
Virial Ratio	2.00482441
Dispersion correction	-0.018746802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.83956	39.60342	-1.23614
y	26.97672	-26.98986	-0.01314
z	-8.44060	8.91660	0.47601
μ [Debye]			3.36709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24660419	Eh
Final Single Point Energy	-853.26535099
CPCM Dielectric	-0.02203858	Eh
Nuclear Repulsion	1439.60742269	Eh
Dispersion correction	-0.018746802	Eh

Report data

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