Kinoprene_CONF106_octanol

Title:	Kinoprene_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350288
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_CONF106_octanol
O	3.246160	-1.183806	1.213259
O	2.948795	-1.387480	-0.990938
C	-3.934727	0.233039	0.056570
C	-3.053235	1.044845	1.015507
C	-2.693029	2.446812	0.524594
C	-1.727075	2.486977	-0.661501
C	-0.382780	1.784137	-0.454806
C	-3.696755	-1.284396	0.221682
C	-5.407850	0.573689	0.247336
C	0.462408	1.860256	-1.721487
C	0.392776	2.337660	0.734636
C	-2.388858	-1.660522	-0.384691
C	-1.259297	-1.858173	0.303201
C	0.069360	-1.916414	-0.297942
C	0.168008	-2.119255	-1.776500
C	1.111445	-1.678186	0.528799
C	2.492034	-1.429459	0.128492
C	4.589580	-0.771813	0.989581
C	4.653347	0.580820	0.449026
C	4.698083	1.703440	0.024990
H	-3.667699	0.490194	-0.975340
H	-3.572997	1.124438	1.976427
H	-2.130416	0.500701	1.230789
H	-3.605383	2.985522	0.247829
H	-2.266286	3.011574	1.358314
H	-1.540480	3.536170	-0.919279
H	-2.212000	2.051439	-1.541713
H	-0.578589	0.726154	-0.260437
H	-4.503014	-1.829113	-0.278659
H	-3.733131	-1.551265	1.281957
H	-6.033695	0.084398	-0.501438
H	-5.761266	0.259189	1.232494
H	-5.582166	1.648419	0.164584
H	-0.070302	1.457153	-2.585721
H	1.390193	1.293312	-1.613216
H	0.734176	2.892828	-1.957768
H	-0.135239	2.194755	1.679076
H	1.363744	1.845477	0.833454
H	0.579577	3.409380	0.621876
H	-2.361551	-1.649081	-1.470725
H	-1.295697	-1.835607	1.388791
H	-0.044204	-1.186434	-2.305794
H	-0.567975	-2.850367	-2.110516
H	1.148251	-2.459200	-2.090964
H	0.907518	-1.560424	1.586840
H	5.120137	-1.469296	0.337366
H	5.070541	-0.804172	1.967116
H	4.739205	2.697824	-0.360341

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	1.422866
O1	C17	1.343790
O2	C17	1.209759
C3	C8	1.544831
C3	H21	1.096481
C3	C9	1.523983
C3	C4	1.534802
C4	H23	1.092719
C4	C5	1.528481
C4	H22	1.095379
C5	H25	1.093689
C5	H24	1.095079
C5	C6	1.530197
C6	C7	1.530959
C6	H26	1.096391
C6	H27	1.095271
C7	C10	1.524670
C7	C11	1.524023
C7	H28	1.093366
C8	H30	1.093949
C8	C12	1.489884
C8	H29	1.094126
C9	H33	1.091915
C9	H32	1.092863
C9	H31	1.091673
C10	H36	1.093568
C10	H34	1.092324
C10	H35	1.092672
C11	H39	1.093706
C11	H37	1.091416
C11	H38	1.093064
C12	H40	1.086437
C12	C13	1.337225
C13	H41	1.086434
C13	C14	1.459484
C14	C15	1.495664
C14	C16	1.351368
C15	H44	1.084125
C15	H42	1.093317
C15	H43	1.089845
C16	C17	1.458813
C16	H45	1.083930
C18	C19	1.458040
C18	H47	1.089929
C18	H46	1.092409
C19	C20	1.200868
C20	H48	1.067226

Solvation input


CPCM Dielectric	-0.02180651Eh
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	-853.24120585	Eh
Nuclear Repulsion	1603.03530107	Eh
Electronic Energy	-2456.27650691	Eh
One Electron Energy	-4340.73298512	Eh
Two Electron Energy	1884.45647821	Eh
Potential Energy	-1702.38894970	Eh
Kinetic Energy	849.14774385	Eh
Virial Ratio	2.00482067
Dispersion correction	-0.025863840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.68485	25.49178	-1.19307
y	13.85523	-13.81647	0.03876
z	-2.83383	3.35656	0.52274
μ [Debye]			3.31232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24120585	Eh
Final Single Point Energy	-853.26706969
CPCM Dielectric	-0.02180651	Eh
Nuclear Repulsion	1603.03530107	Eh
Dispersion correction	-0.025863840	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License