Hydroprene_CONF171_octanol

Title:	Hydroprene_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350883
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_CONF171_octanol
O	4.325199	-3.153490	1.679286
O	4.185496	-2.974292	-0.544302
C	-2.874313	0.292595	0.019440
C	-4.027065	1.111839	0.605446
C	-4.001874	2.613042	0.325829
C	-4.022512	2.964570	-1.157778
C	-4.250656	4.448152	-1.454981
C	-1.516107	0.767476	0.556341
C	-3.089792	-1.188526	0.307387
C	-3.123393	5.322119	-0.915973
C	-4.427113	4.672239	-2.952400
C	-0.365667	0.048306	-0.059655
C	0.555706	-0.640762	0.622096
C	1.691479	-1.344947	0.031184
C	1.823634	-1.312596	-1.458077
C	2.534035	-1.965741	0.885510
C	3.742148	-2.728313	0.556622
C	5.547001	-3.895931	1.583059
C	6.751293	-2.995063	1.425759
H	-2.868999	0.425418	-1.068785
H	-4.053569	0.951794	1.689347
H	-4.967013	0.701687	0.220036
H	-3.136049	3.070073	0.812653
H	-4.878022	3.060548	0.807126
H	-3.086183	2.650680	-1.633586
H	-4.815569	2.384295	-1.643599
H	-5.181022	4.749210	-0.957336
H	-1.492464	0.662169	1.645886
H	-1.400577	1.835272	0.339858
H	-2.324994	-1.813652	-0.156505
H	-3.069256	-1.389267	1.381883
H	-4.056946	-1.524838	-0.071178
H	-2.162170	5.033558	-1.350239
H	-3.028499	5.255005	0.168827
H	-3.288451	6.374010	-1.158531
H	-3.523647	4.396354	-3.502549
H	-5.250152	4.076786	-3.353360
H	-4.640308	5.719087	-3.178460
H	-0.303602	0.109416	-1.142929
H	0.472864	-0.690022	1.704544
H	1.902317	-0.281276	-1.807372
H	0.930862	-1.733896	-1.924154
H	2.684432	-1.858342	-1.822982
H	2.315206	-1.898265	1.945387
H	5.489428	-4.624893	0.772985
H	5.607088	-4.448345	2.520091
H	7.655980	-3.604401	1.437674
H	6.736745	-2.443686	0.485992
H	6.822511	-2.280212	2.246261

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	1.432927
O1	C17	1.334578
O2	C17	1.212063
C3	H20	1.096314
C3	C9	1.524160
C3	C4	1.530817
C3	C8	1.535740
C4	H22	1.095567
C4	C5	1.527230
C4	H21	1.095974
C5	C6	1.524824
C5	H23	1.093402
C5	H24	1.095237
C6	C7	1.530162
C6	H26	1.096212
C6	H25	1.096190
C7	C11	1.524341
C7	H27	1.097209
C7	C10	1.524818
C8	H29	1.095628
C8	H28	1.094878
C8	C12	1.490023
C9	H31	1.093280
C9	H32	1.091698
C9	H30	1.091281
C10	H33	1.093528
C10	H35	1.092041
C10	H34	1.091009
C11	H36	1.093173
C11	H38	1.091992
C11	H37	1.092120
C12	H39	1.086770
C12	C13	1.337358
C13	C14	1.461175
C13	H40	1.086730
C14	C15	1.495463
C14	C16	1.350984
C15	H43	1.082575
C15	H42	1.091679
C15	H41	1.091705
C16	C17	1.466022
C16	H44	1.084333
C18	H46	1.089404
C18	H45	1.091293
C18	C19	1.512159
C19	H47	1.090822
C19	H48	1.089674
C19	H49	1.090554

Solvation input


CPCM Dielectric	-0.01651765Eh
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	-816.42890166	Eh
Nuclear Repulsion	1374.18432062	Eh
Electronic Energy	-2190.61322228	Eh
One Electron Energy	-3833.57627346	Eh
Two Electron Energy	1642.96305118	Eh
Potential Energy	-1628.87004713	Eh
Kinetic Energy	812.44114547	Eh
Virial Ratio	2.00490836
Dispersion correction	-0.019353851	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.15217	24.27162	-0.88054
y	21.45546	-20.81575	0.63971
z	-6.01409	6.58161	0.56752
μ [Debye]			3.11997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42890166	Eh
Final Single Point Energy	-816.44825551
CPCM Dielectric	-0.01651765	Eh
Nuclear Repulsion	1374.18432062	Eh
Dispersion correction	-0.019353851	Eh

Report data

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