Hydroprene_CONF120_octanol

Title:	Hydroprene_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350908
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_CONF120_octanol
O	3.982484	-0.696517	0.712649
O	3.488450	-2.297430	-0.766899
C	-4.053137	-0.532009	-0.093843
C	-3.366025	0.533422	-0.954338
C	-2.773758	1.716765	-0.196450
C	-2.035766	2.678178	-1.121284
C	-1.423826	3.898608	-0.429862
C	-3.105113	-1.163640	0.939671
C	-5.301170	-0.000455	0.601263
C	-0.343455	3.510648	0.574703
C	-0.860528	4.867048	-1.464113
C	-1.857143	-1.703821	0.330654
C	-0.627176	-1.286228	0.648957
C	0.615596	-1.767542	0.051559
C	0.511295	-2.829181	-0.995875
C	1.758648	-1.198047	0.491735
C	3.128558	-1.485766	0.057803
C	5.385050	-0.830481	0.451933
C	6.004205	-1.981067	1.213171
H	-4.368157	-1.331373	-0.774923
H	-4.088812	0.902382	-1.690177
H	-2.569900	0.058046	-1.537685
H	-2.087815	1.352329	0.572724
H	-3.562560	2.260714	0.333329
H	-1.241841	2.135366	-1.649345
H	-2.729179	3.023498	-1.896523
H	-2.224256	4.414634	0.114794
H	-3.641522	-1.981569	1.433847
H	-2.858201	-0.439796	1.720898
H	-5.829696	-0.797592	1.128178
H	-5.060476	0.769789	1.336534
H	-5.999045	0.435520	-0.116492
H	0.460987	2.950550	0.089647
H	-0.730781	2.891098	1.384951
H	0.104399	4.394027	1.034582
H	-0.056878	4.402518	-2.041610
H	-1.627149	5.191389	-2.170823
H	-0.449381	5.762390	-0.993418
H	-1.992308	-2.469901	-0.428252
H	-0.523164	-0.514876	1.407537
H	-0.087073	-2.469401	-1.835463
H	-0.004462	-3.704541	-0.596689
H	1.472114	-3.148432	-1.379778
H	1.676573	-0.432907	1.255575
H	5.815271	0.115033	0.780256
H	5.567297	-0.920740	-0.620379
H	5.623907	-2.948327	0.886488
H	7.082605	-1.977025	1.048346
H	5.833364	-1.885358	2.285954

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	1.432868
O1	C17	1.334514
O2	C17	1.211798
C3	C4	1.532226
C3	H20	1.096399
C3	C9	1.524240
C3	C8	1.538135
C4	H22	1.095487
C4	C5	1.524951
C4	H21	1.095450
C5	C6	1.524554
C5	H24	1.094877
C5	H23	1.093142
C6	C7	1.530354
C6	H26	1.095930
C6	H25	1.097183
C7	H27	1.097097
C7	C11	1.524748
C7	C10	1.525407
C8	C12	1.490009
C8	H28	1.095880
C8	H29	1.093266
C9	H31	1.091711
C9	H30	1.091974
C9	H32	1.091914
C10	H34	1.091039
C10	H35	1.091980
C10	H33	1.093671
C11	H37	1.091945
C11	H38	1.091894
C11	H36	1.093227
C12	H39	1.086778
C12	C13	1.337355
C13	C14	1.460490
C13	H40	1.086851
C14	C16	1.350795
C14	C15	1.495016
C15	H41	1.091968
C15	H42	1.091609
C15	H43	1.082809
C16	H44	1.084263
C16	C17	1.465514
C18	H46	1.091427
C18	H45	1.089442
C18	C19	1.512179
C19	H49	1.090509
C19	H48	1.090931
C19	H47	1.089468

Solvation input


CPCM Dielectric	-0.01643397Eh
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	-816.42860201	Eh
Nuclear Repulsion	1438.23173100	Eh
Electronic Energy	-2254.66033301	Eh
One Electron Energy	-3961.85400009	Eh
Two Electron Energy	1707.19366708	Eh
Potential Energy	-1628.87447646	Eh
Kinetic Energy	812.44587445	Eh
Virial Ratio	2.00490215
Dispersion correction	-0.020486333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.98002	16.03500	-0.94502
y	15.27562	-14.82762	0.44800
z	-0.80657	1.33674	0.53017
μ [Debye]			2.98036

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42860201	Eh
Final Single Point Energy	-816.44908835
CPCM Dielectric	-0.01643397	Eh
Nuclear Repulsion	1438.231731	Eh
Dispersion correction	-0.020486333	Eh

Report data

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