Kinoprene_CONF44_octanol

Title:	Kinoprene_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350160
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_CONF44_octanol
O	3.331679	-0.193778	1.083224
O	3.144028	-1.437018	-0.761343
C	-4.421062	-0.319727	0.290967
C	-3.646096	0.978778	0.557795
C	-2.792075	1.464184	-0.612540
C	-1.745790	2.483832	-0.182494
C	-0.916464	3.086351	-1.317528
C	-3.607398	-1.561251	0.709913
C	-5.757169	-0.327736	1.024204
C	0.013818	4.166506	-0.776626
C	-0.116482	2.028886	-2.071187
C	-2.293355	-1.675477	0.018410
C	-1.113234	-1.459501	0.609691
C	0.182862	-1.469163	-0.062300
C	0.219688	-1.887075	-1.496992
C	1.243644	-1.050411	0.662788
C	2.631221	-0.943279	0.215523
C	4.707466	0.022646	0.794003
C	5.519444	-1.166689	1.019367
C	6.221391	-2.117882	1.229826
H	-4.625589	-0.392163	-0.784085
H	-4.346652	1.775191	0.827861
H	-3.012857	0.837704	1.441847
H	-2.300739	0.614259	-1.090064
H	-3.444906	1.900023	-1.376947
H	-1.067120	2.011298	0.539226
H	-2.242324	3.296175	0.360665
H	-1.606800	3.558975	-2.027173
H	-4.202800	-2.454493	0.493858
H	-3.457890	-1.530557	1.793607
H	-5.615918	-0.225301	2.103159
H	-6.391414	0.497886	0.696668
H	-6.307877	-1.254666	0.850994
H	0.732023	3.747341	-0.066879
H	-0.540423	4.951310	-0.257307
H	0.584954	4.642674	-1.576225
H	-0.756987	1.281638	-2.541887
H	0.484112	2.480326	-2.863834
H	0.569986	1.503454	-1.400590
H	-2.334224	-1.910824	-1.041187
H	-1.099366	-1.213856	1.668013
H	-0.100895	-2.926265	-1.595928
H	1.200061	-1.794192	-1.948401
H	-0.479134	-1.287008	-2.082335
H	1.064622	-0.726969	1.682010
H	5.023714	0.815666	1.471861
H	4.844843	0.387784	-0.226511
H	6.832298	-2.976086	1.400011

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	1.422420
O1	C17	1.343614
O2	C17	1.208725
C3	C8	1.542383
C3	H21	1.096729
C3	C9	1.524101
C3	C4	1.535541
C4	H23	1.096559
C4	H22	1.094526
C4	C5	1.527958
C5	C6	1.522936
C5	H24	1.091702
C5	H25	1.095656
C6	H27	1.096115
C6	H26	1.097616
C6	C7	1.529416
C7	H28	1.097057
C7	C10	1.524708
C7	C11	1.525190
C8	H30	1.094389
C8	H29	1.095018
C8	C12	1.489273
C9	H32	1.091420
C9	H31	1.092972
C9	H33	1.092007
C10	H35	1.092150
C10	H36	1.091921
C10	H34	1.093279
C11	H37	1.090956
C11	H38	1.092154
C11	H39	1.094083
C12	H40	1.086188
C12	C13	1.337514
C13	H41	1.086545
C13	C14	1.459976
C14	C16	1.351430
C14	C15	1.494773
C15	H43	1.083295
C15	H44	1.091357
C15	H42	1.092006
C16	H45	1.084194
C16	C17	1.461812
C18	H46	1.090131
C18	H47	1.092542
C18	C19	1.457606
C19	C20	1.200746
C20	H48	1.067092

Solvation input


CPCM Dielectric	-0.02240198Eh
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	-853.24393818	Eh
Nuclear Repulsion	1538.82654954	Eh
Electronic Energy	-2392.07048771	Eh
One Electron Energy	-4212.13740894	Eh
Two Electron Energy	1820.06692122	Eh
Potential Energy	-1702.39252818	Eh
Kinetic Energy	849.14859000	Eh
Virial Ratio	2.00482289
Dispersion correction	-0.022417212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.73830	29.34639	-1.39191
y	15.31643	-14.80801	0.50842
z	-5.85974	6.14357	0.28383
μ [Debye]			3.83505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24393818	Eh
Final Single Point Energy	-853.26635539
CPCM Dielectric	-0.02240198	Eh
Nuclear Repulsion	1538.82654954	Eh
Dispersion correction	-0.022417212	Eh

Report data

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