Hydroprene_CONF198_octanol

Title:	Hydroprene_CONF198_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350872
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_CONF198_octanol
O	3.971185	-1.186592	1.041864
O	3.499651	-2.690273	-0.542763
C	-3.916712	-0.449284	-0.427204
C	-3.083462	0.662999	-1.072843
C	-2.604240	1.761915	-0.130380
C	-1.689481	2.762833	-0.826950
C	-1.113963	3.846094	0.087847
C	-3.138646	-1.226522	0.648881
C	-5.230696	0.066470	0.148260
C	-0.050874	4.656209	-0.645663
C	-2.194495	4.769652	0.640644
C	-1.866603	-1.805931	0.134692
C	-0.649991	-1.486405	0.589015
C	0.609812	-2.015999	0.072653
C	0.532256	-3.024230	-1.028792
C	1.744025	-1.541328	0.632098
C	3.124905	-1.890514	0.286935
C	5.379457	-1.359183	0.839335
C	5.895388	-0.543152	-0.324615
H	-4.162715	-1.161073	-1.224096
H	-3.676133	1.114949	-1.875404
H	-2.214429	0.213900	-1.565352
H	-2.061149	1.323765	0.713788
H	-3.466598	2.279422	0.298643
H	-0.858972	2.212184	-1.283141
H	-2.226470	3.240784	-1.655712
H	-0.628057	3.345547	0.934771
H	-3.778605	-2.041867	1.004613
H	-2.942337	-0.587840	1.514154
H	-5.864379	-0.757248	0.483154
H	-5.071793	0.721069	1.007560
H	-5.795157	0.631286	-0.596497
H	-0.474941	5.177642	-1.507874
H	0.756909	4.019174	-1.012071
H	0.396938	5.410416	0.004813
H	-2.731391	5.272889	-0.168044
H	-2.931232	4.235221	1.242107
H	-1.762827	5.544227	1.277927
H	-1.970395	-2.515367	-0.681869
H	-0.570059	-0.766212	1.399075
H	0.018476	-2.598154	-1.892817
H	-0.055735	-3.886763	-0.709366
H	1.502039	-3.379009	-1.354144
H	1.645324	-0.807286	1.423949
H	5.621779	-2.416473	0.719522
H	5.833727	-1.020836	1.769894
H	5.479027	-0.869513	-1.277195
H	5.676197	0.517222	-0.195240
H	6.979252	-0.652487	-0.383169

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	1.334771
O1	C18	1.433191
O2	C17	1.211795
C3	C4	1.532426
C3	H20	1.096448
C3	C9	1.524374
C3	C8	1.538650
C4	H22	1.095205
C4	C5	1.524961
C4	H21	1.095273
C5	C6	1.524412
C5	H24	1.093405
C5	H23	1.095236
C6	H25	1.095933
C6	C7	1.530206
C6	H26	1.097106
C7	C11	1.525154
C7	H27	1.097238
C7	C10	1.524625
C8	C12	1.489362
C8	H28	1.095847
C8	H29	1.093229
C9	H31	1.091855
C9	H30	1.091888
C9	H32	1.091923
C10	H34	1.092054
C10	H33	1.093221
C10	H35	1.092009
C11	H38	1.091986
C11	H37	1.090943
C11	H36	1.093381
C12	H39	1.086667
C12	C13	1.337405
C13	C14	1.460891
C13	H40	1.086860
C14	C15	1.495234
C14	C16	1.350826
C15	H41	1.091810
C15	H42	1.091664
C15	H43	1.082682
C16	C17	1.465571
C16	H44	1.084245
C18	H46	1.089394
C18	H45	1.091301
C18	C19	1.512240
C19	H48	1.090493
C19	H49	1.090937
C19	H47	1.089622

Solvation input


CPCM Dielectric	-0.01642964Eh
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	-816.42862534	Eh
Nuclear Repulsion	1427.35662778	Eh
Electronic Energy	-2243.78525313	Eh
One Electron Energy	-3940.05448438	Eh
Two Electron Energy	1696.26923125	Eh
Potential Energy	-1628.87409287	Eh
Kinetic Energy	812.44546752	Eh
Virial Ratio	2.00490268
Dispersion correction	-0.019967687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.12385	17.22653	-0.89732
y	20.58628	-20.05355	0.53274
z	-3.34308	3.72231	0.37923
μ [Debye]			2.82221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42862534	Eh
Final Single Point Energy	-816.44859303
CPCM Dielectric	-0.01642964	Eh
Nuclear Repulsion	1427.35662778	Eh
Dispersion correction	-0.019967687	Eh

Report data

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