Hydroprene_CONF645_octanol

Title:	Hydroprene_CONF645_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350754
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_CONF645_octanol
O	4.237868	-3.189995	-0.427013
O	4.465986	-1.409685	0.905356
C	-2.932874	-0.196402	-0.546503
C	-2.768083	1.309515	-0.335665
C	-3.132941	2.154204	-1.552890
C	-2.708182	3.615969	-1.432237
C	-3.335142	4.404681	-0.280147
C	-2.425180	-1.004043	0.662470
C	-4.377587	-0.580388	-0.843517
C	-2.759160	5.815853	-0.236329
C	-4.855156	4.451681	-0.381663
C	-0.987402	-0.754237	0.981770
C	0.009772	-1.532092	0.546974
C	1.431990	-1.304591	0.792063
C	1.807583	-0.130027	1.637999
C	2.290032	-2.180401	0.225421
C	3.753909	-2.181845	0.301110
C	5.656464	-3.383584	-0.483178
C	6.178886	-4.138193	0.718153
H	-2.317512	-0.486047	-1.407403
H	-1.726217	1.524124	-0.073861
H	-3.365703	1.613696	0.531444
H	-4.206059	2.094302	-1.752689
H	-2.643322	1.728862	-2.435552
H	-1.617562	3.655318	-1.332502
H	-2.941815	4.131147	-2.371331
H	-3.073520	3.912586	0.663649
H	-2.574702	-2.067103	0.455313
H	-3.041006	-0.760244	1.534506
H	-4.482723	-1.660830	-0.961696
H	-5.042420	-0.272389	-0.032155
H	-4.743834	-0.120615	-1.762066
H	-2.987104	6.365770	-1.153440
H	-1.672948	5.802746	-0.123845
H	-3.167433	6.388943	0.598691
H	-5.286468	5.051434	0.422607
H	-5.172099	4.897509	-1.328528
H	-5.306355	3.459901	-0.318069
H	-0.764274	0.127003	1.574272
H	-0.237006	-2.408462	-0.047046
H	1.338040	-0.208334	2.620458
H	1.437214	0.792518	1.186401
H	2.876164	-0.028892	1.781352
H	1.867860	-2.984857	-0.366440
H	6.168539	-2.427486	-0.604745
H	5.817891	-3.960745	-1.392986
H	6.065147	-3.574118	1.643365
H	5.675436	-5.098691	0.833055
H	7.242710	-4.336567	0.579822

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	1.432845
O1	C17	1.334446
O2	C17	1.211775
C3	H20	1.097139
C3	C4	1.529508
C3	C9	1.524093
C3	C8	1.540017
C4	C5	1.525863
C4	H22	1.096154
C4	H21	1.095483
C5	C6	1.527002
C5	H23	1.093202
C5	H24	1.095324
C6	H26	1.096308
C6	C7	1.530509
C6	H25	1.095877
C7	C10	1.524822
C7	H27	1.096063
C7	C11	1.524125
C8	H29	1.095046
C8	H28	1.093329
C8	C12	1.493841
C9	H32	1.090532
C9	H30	1.091959
C9	H31	1.093240
C10	H35	1.091960
C10	H33	1.093371
C10	H34	1.092099
C11	H38	1.091445
C11	H37	1.093512
C11	H36	1.092055
C12	C13	1.337334
C12	H39	1.085094
C13	C14	1.461003
C13	H40	1.087099
C14	C15	1.495419
C14	C16	1.350690
C15	H42	1.091881
C15	H43	1.082887
C15	H41	1.091709
C16	C17	1.465833
C16	H44	1.084287
C18	H45	1.091386
C18	H46	1.089460
C18	C19	1.511805
C19	H47	1.089557
C19	H49	1.090967
C19	H48	1.090514

Solvation input


CPCM Dielectric	-0.01635283Eh
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	-816.42755695	Eh
Nuclear Repulsion	1383.04664662	Eh
Electronic Energy	-2199.47420357	Eh
One Electron Energy	-3851.33845344	Eh
Two Electron Energy	1651.86424987	Eh
Potential Energy	-1628.86925103	Eh
Kinetic Energy	812.44169408	Eh
Virial Ratio	2.00490603
Dispersion correction	-0.019295754	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.15674	25.14987	-1.00687
y	19.75681	-20.06460	-0.30779
z	-3.04249	2.72663	-0.31586
μ [Debye]			2.79401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42755695	Eh
Final Single Point Energy	-816.4468527
CPCM Dielectric	-0.01635283	Eh
Nuclear Repulsion	1383.04664662	Eh
Dispersion correction	-0.019295754	Eh

Report data

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