Hydroprene_CONF548_octanol

Title:	Hydroprene_CONF548_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350769
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_CONF548_octanol
O	4.063397	-3.539597	0.588551
O	4.429180	-1.434177	-0.064486
C	-3.189174	-0.547217	-0.024050
C	-3.027149	0.573434	-1.056045
C	-3.320968	1.985415	-0.559627
C	-3.180434	3.018451	-1.672174
C	-3.539936	4.451366	-1.275806
C	-2.278365	-0.385390	1.206672
C	-4.637462	-0.718311	0.420028
C	-2.598741	5.010360	-0.214198
C	-3.547249	5.353471	-2.504842
C	-0.842435	-0.200474	0.846709
C	0.075032	-1.171017	0.918203
C	1.478647	-1.040069	0.533405
C	1.933927	0.293686	0.034117
C	2.246449	-2.144794	0.656632
C	3.672953	-2.286026	0.348670
C	5.440755	-3.881281	0.388040
C	6.302886	-3.491088	1.567356
H	-2.883729	-1.475763	-0.519821
H	-3.685568	0.350527	-1.902633
H	-2.010253	0.545446	-1.462192
H	-2.648548	2.234310	0.266528
H	-4.335790	2.037832	-0.151924
H	-2.153500	3.002644	-2.057767
H	-3.819374	2.716432	-2.509721
H	-4.554767	4.440955	-0.859313
H	-2.392583	-1.268237	1.841279
H	-2.617399	0.471447	1.797908
H	-4.999943	0.146349	0.979608
H	-5.298882	-0.857030	-0.437680
H	-4.751806	-1.591926	1.064827
H	-2.622732	4.430943	0.709831
H	-2.862218	6.037868	0.045252
H	-1.565388	5.018283	-0.571838
H	-2.558725	5.394463	-2.969784
H	-4.250384	4.996566	-3.260380
H	-3.831531	6.376606	-2.250389
H	-0.559560	0.783278	0.484467
H	-0.229628	-2.147474	1.285975
H	2.982462	0.315926	-0.234778
H	1.760733	1.059103	0.793083
H	1.352062	0.585792	-0.842419
H	1.772598	-3.045574	1.030191
H	5.813500	-3.440468	-0.537989
H	5.439179	-4.963282	0.260976
H	6.345657	-2.411619	1.710050
H	5.945733	-3.949629	2.490050
H	7.321355	-3.842245	1.395699

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	C17	1.334702
O1	C18	1.433202
O2	C17	1.211703
C3	C8	1.539623
C3	C9	1.524473
C3	C4	1.532033
C3	H20	1.096031
C4	C5	1.525271
C4	H21	1.095406
C4	H22	1.095361
C5	H23	1.093906
C5	H24	1.094912
C5	C6	1.524688
C6	C7	1.529573
C6	H26	1.095876
C6	H25	1.097053
C7	H27	1.097022
C7	C10	1.524905
C7	C11	1.524591
C8	C12	1.491865
C8	H29	1.094840
C8	H28	1.093248
C9	H30	1.091860
C9	H32	1.091807
C9	H31	1.091963
C10	H34	1.092020
C10	H33	1.090930
C10	H35	1.093521
C11	H36	1.093175
C11	H38	1.091956
C11	H37	1.092070
C12	C13	1.337464
C12	H39	1.085820
C13	C14	1.461284
C13	H40	1.086988
C14	C15	1.495149
C14	C16	1.350971
C15	H42	1.091737
C15	H43	1.091883
C15	H41	1.082693
C16	H44	1.084198
C16	C17	1.466186
C18	H46	1.089437
C18	H45	1.091231
C18	C19	1.512054
C19	H47	1.089699
C19	H49	1.090897
C19	H48	1.090496

Solvation input


CPCM Dielectric	-0.01647351Eh
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	-816.42791752	Eh
Nuclear Repulsion	1386.47111466	Eh
Electronic Energy	-2202.89903218	Eh
One Electron Energy	-3858.14026248	Eh
Two Electron Energy	1655.24123030	Eh
Potential Energy	-1628.87044898	Eh
Kinetic Energy	812.44253146	Eh
Virial Ratio	2.00490544
Dispersion correction	-0.019370476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.33429	23.23389	-1.10041
y	20.47315	-20.73363	-0.26047
z	-4.05716	4.37351	0.31635
μ [Debye]			2.98466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42791752	Eh
Final Single Point Energy	-816.44728799
CPCM Dielectric	-0.01647351	Eh
Nuclear Repulsion	1386.47111466	Eh
Dispersion correction	-0.019370476	Eh

Report data

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