Hydroprene_CONF483_octanol

Title:	Hydroprene_CONF483_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350783
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H30O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Hydroprene_CONF483_octanol
O	4.397321	-1.332927	0.150067
O	3.412689	-3.040292	1.204443
C	-3.614264	0.067046	-0.247906
C	-3.026746	0.915740	0.881611
C	-2.170197	2.107413	0.458948
C	-2.907941	3.130564	-0.396639
C	-2.094860	4.377601	-0.754679
C	-2.536523	-0.480893	-1.200790
C	-4.483143	-1.047719	0.326073
C	-2.861982	5.237113	-1.753430
C	-1.725238	5.202747	0.473642
C	-1.503981	-1.318706	-0.524817
C	-0.191877	-1.059182	-0.548310
C	0.840988	-1.856932	0.109364
C	0.396601	-3.052156	0.890312
C	2.117038	-1.438789	-0.038781
C	3.330435	-2.047048	0.514900
C	5.695574	-1.765364	0.575838
C	6.252921	-2.863329	-0.301437
H	-4.266063	0.701389	-0.857801
H	-2.432070	0.269405	1.536967
H	-3.853222	1.282493	1.500201
H	-1.278226	1.763642	-0.075093
H	-1.801155	2.586043	1.370148
H	-3.233393	2.655688	-1.328114
H	-3.825994	3.441017	0.118371
H	-1.165663	4.048747	-1.236337
H	-2.054284	0.341623	-1.734932
H	-3.038621	-1.088582	-1.962547
H	-4.922024	-1.661322	-0.463466
H	-3.920507	-1.711654	0.986191
H	-5.305722	-0.635634	0.913891
H	-2.292137	6.122203	-2.044071
H	-3.808523	5.582726	-1.329117
H	-3.094584	4.683389	-2.665547
H	-1.166843	6.098213	0.192657
H	-2.620667	5.530838	1.008971
H	-1.104866	4.648743	1.179390
H	-1.867384	-2.190191	0.011684
H	0.155724	-0.185845	-1.094124
H	1.213753	-3.585440	1.359628
H	-0.136589	-3.750030	0.241613
H	-0.305890	-2.750448	1.669731
H	2.287758	-0.548931	-0.634414
H	5.672099	-2.069581	1.623737
H	6.316880	-0.873280	0.505941
H	7.274734	-3.083281	0.011376
H	5.678720	-3.786362	-0.226988
H	6.286195	-2.557979	-1.347844

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	1.433089
O1	C17	1.334660
O2	C17	1.211928
C3	H20	1.095082
C3	C8	1.539399
C3	C4	1.530120
C3	C9	1.525485
C4	H22	1.095547
C4	H21	1.095847
C4	C5	1.527221
C5	H24	1.093419
C5	C6	1.524183
C5	H23	1.094984
C6	C7	1.531142
C6	H26	1.097469
C6	H25	1.095021
C7	C11	1.525208
C7	C10	1.524710
C7	H27	1.097063
C8	H29	1.096203
C8	H28	1.092884
C8	C12	1.491648
C9	H31	1.092302
C9	H32	1.091778
C9	H30	1.092015
C10	H35	1.092095
C10	H33	1.092053
C10	H34	1.093357
C11	H36	1.092070
C11	H38	1.090808
C11	H37	1.093624
C12	C13	1.337730
C12	H39	1.085993
C13	H40	1.086948
C13	C14	1.461421
C14	C15	1.495299
C14	C16	1.350960
C15	H41	1.082768
C15	H43	1.091795
C15	H42	1.091847
C16	H44	1.084330
C16	C17	1.465904
C18	H46	1.089367
C18	H45	1.091417
C18	C19	1.511878
C19	H49	1.090556
C19	H47	1.091024
C19	H48	1.089605

Solvation input


CPCM Dielectric	-0.01655477Eh
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	-816.42751939	Eh
Nuclear Repulsion	1410.15246828	Eh
Electronic Energy	-2226.57998767	Eh
One Electron Energy	-3905.57104753	Eh
Two Electron Energy	1678.99105986	Eh
Potential Energy	-1628.86269356	Eh
Kinetic Energy	812.43517417	Eh
Virial Ratio	2.00491405
Dispersion correction	-0.020083472	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12401	20.45110	-0.67290
y	18.14726	-17.45589	0.69137
z	-2.62395	2.02993	-0.59402
μ [Debye]			2.87981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42751939	Eh
Final Single Point Energy	-816.44760286
CPCM Dielectric	-0.01655477	Eh
Nuclear Repulsion	1410.15246828	Eh
Dispersion correction	-0.020083472	Eh

Report data

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