Kinoprene_CONF382_octanol

Title:	Kinoprene_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350173
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_CONF382_octanol
O	4.019444	-3.109268	1.217171
O	4.091572	-1.479893	-0.307338
C	-3.352797	0.209484	0.804725
C	-3.545977	1.135345	-0.398048
C	-4.375957	2.379189	-0.102362
C	-4.707418	3.201397	-1.345753
C	-3.508864	3.753984	-2.120890
C	-2.764641	-1.150266	0.383744
C	-2.513386	0.854272	1.902014
C	-3.986006	4.513304	-3.354171
C	-2.627204	4.644272	-1.253514
C	-1.380665	-1.060413	-0.163553
C	-0.313898	-1.619479	0.417400
C	1.062161	-1.522651	-0.061272
C	1.311692	-0.736341	-1.308071
C	2.001445	-2.162112	0.669555
C	3.444803	-2.176354	0.439754
C	5.436131	-3.226474	1.152775
C	6.107950	-2.125893	1.831597
C	6.667904	-1.235538	2.410498
H	-4.344045	-0.006881	1.220252
H	-2.566308	1.430134	-0.788415
H	-4.034872	0.572769	-1.202082
H	-5.316167	2.073692	0.369059
H	-3.867814	3.008793	0.633286
H	-5.347948	4.041554	-1.052991
H	-5.309946	2.586484	-2.023734
H	-2.900125	2.911797	-2.468826
H	-3.421364	-1.586828	-0.376958
H	-2.778323	-1.829415	1.240464
H	-1.539959	1.177283	1.525489
H	-3.006267	1.729940	2.326363
H	-2.331219	0.159111	2.724482
H	-4.596367	5.376922	-3.076928
H	-4.591199	3.879893	-4.006257
H	-3.145981	4.883032	-3.945950
H	-1.803824	5.067667	-1.832377
H	-3.199123	5.478711	-0.838357
H	-2.184166	4.101322	-0.416778
H	-1.259903	-0.494289	-1.081943
H	-0.459639	-2.185228	1.333703
H	1.033130	0.308933	-1.160105
H	0.687779	-1.115132	-2.119346
H	2.343883	-0.765032	-1.635415
H	1.671241	-2.731095	1.531169
H	5.783501	-3.304450	0.120237
H	5.672858	-4.166721	1.650913
H	7.162547	-0.438881	2.919113

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	1.422985
O1	C17	1.343472
O2	C17	1.208931
C3	C8	1.540153
C3	H21	1.096380
C3	C9	1.524600
C3	C4	1.530098
C4	H22	1.095006
C4	H23	1.096349
C4	C5	1.524285
C5	H24	1.095245
C5	H25	1.093521
C5	C6	1.527060
C6	H27	1.095818
C6	C7	1.530595
C6	H26	1.096290
C7	C11	1.523902
C7	C10	1.524865
C7	H28	1.095857
C8	H30	1.093343
C8	H29	1.095691
C8	C12	1.490972
C9	H33	1.092194
C9	H32	1.090779
C9	H31	1.092551
C10	H36	1.092036
C10	H34	1.093270
C10	H35	1.092101
C11	H38	1.093497
C11	H37	1.091925
C11	H39	1.091423
C12	H40	1.085597
C12	C13	1.337181
C13	C14	1.460151
C13	H41	1.086703
C14	C16	1.351027
C14	C15	1.495011
C15	H42	1.091828
C15	H44	1.083234
C15	H43	1.091292
C16	C17	1.461607
C16	H45	1.084046
C18	C19	1.457195
C18	H47	1.090067
C18	H46	1.092191
C19	C20	1.200586
C20	H48	1.066782

Solvation input


CPCM Dielectric	-0.02218341Eh
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	-853.24584786	Eh
Nuclear Repulsion	1445.95164119	Eh
Electronic Energy	-2299.19748905	Eh
One Electron Energy	-4026.28030894	Eh
Two Electron Energy	1727.08281989	Eh
Potential Energy	-1702.40048592	Eh
Kinetic Energy	849.15463806	Eh
Virial Ratio	2.00481798
Dispersion correction	-0.019503186	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.94099	39.58230	-1.35869
y	28.12361	-28.44231	-0.31870
z	-10.04879	10.22897	0.18018
μ [Debye]			3.57669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24584786	Eh
Final Single Point Energy	-853.26535105
CPCM Dielectric	-0.02218341	Eh
Nuclear Repulsion	1445.95164119	Eh
Dispersion correction	-0.019503186	Eh

Report data

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