Hydroprene_CONF133_octanol

Title:	Hydroprene_CONF133_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350896
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_CONF133_octanol
O	3.913431	-1.019041	1.020962
O	3.433933	-2.529746	-0.554809
C	-4.048982	-0.474101	-0.255182
C	-3.267070	0.602731	-1.014515
C	-2.691426	1.728448	-0.162059
C	-1.857739	2.701328	-0.988480
C	-1.253264	3.866076	-0.201536
C	-3.197127	-1.184493	0.810952
C	-5.326179	0.069714	0.374456
C	-0.247437	3.393278	0.842819
C	-0.600739	4.864451	-1.151200
C	-1.932743	-1.747644	0.259712
C	-0.709301	-1.393134	0.667412
C	0.546331	-1.904577	0.123746
C	0.459687	-2.922637	-0.967882
C	1.684613	-1.403382	0.650908
C	3.063498	-1.734087	0.280726
C	5.320297	-1.174609	0.796082
C	5.808419	-0.349487	-0.373425
H	-4.340549	-1.230585	-0.993229
H	-3.921883	1.030361	-1.781397
H	-2.447187	0.125034	-1.561755
H	-2.076720	1.305537	0.636766
H	-3.498240	2.277770	0.333905
H	-1.048144	2.152310	-1.485260
H	-2.483495	3.105202	-1.792448
H	-2.069162	4.380855	0.320857
H	-3.795334	-2.000721	1.231349
H	-2.977573	-0.503962	1.637957
H	-5.952820	0.567653	-0.368249
H	-5.920238	-0.731958	0.818068
H	-5.115850	0.792065	1.165738
H	0.200378	4.237649	1.371022
H	0.566075	2.829198	0.377784
H	-0.702488	2.749906	1.597337
H	0.221518	4.403276	-1.704803
H	-1.314455	5.247873	-1.883414
H	-0.191917	5.721852	-0.612605
H	-2.048952	-2.477501	-0.537003
H	-0.620319	-0.656989	1.462054
H	1.427433	-3.256417	-1.320623
H	-0.090579	-2.515448	-1.818464
H	-0.097361	-3.796606	-0.624703
H	1.590852	-0.664192	1.438578
H	5.573055	-2.228643	0.669381
H	5.785033	-0.833433	1.720489
H	6.892923	-0.442553	-0.446578
H	5.384281	-0.680722	-1.320883
H	5.575104	0.707270	-0.239317

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	1.334776
O1	C18	1.433194
O2	C17	1.211781
C3	C4	1.532168
C3	C9	1.524274
C3	H20	1.096354
C3	C8	1.538491
C4	H21	1.095334
C4	C5	1.524889
C4	H22	1.095388
C5	H23	1.093087
C5	H24	1.094844
C5	C6	1.524631
C6	C7	1.530134
C6	H25	1.097112
C6	H26	1.095924
C7	H27	1.097079
C7	C10	1.525091
C7	C11	1.524599
C8	H29	1.093281
C8	H28	1.095816
C8	C12	1.489856
C9	H31	1.091960
C9	H30	1.091894
C9	H32	1.091859
C10	H35	1.091007
C10	H33	1.092016
C10	H34	1.093730
C11	H36	1.093282
C11	H38	1.091951
C11	H37	1.092035
C12	H39	1.086715
C12	C13	1.337425
C13	C14	1.460739
C13	H40	1.086869
C14	C15	1.495194
C14	C16	1.350845
C15	H42	1.091827
C15	H43	1.091740
C15	H41	1.082759
C16	C17	1.465512
C16	H44	1.084259
C18	H46	1.089453
C18	H45	1.091296
C18	C19	1.512229
C19	H48	1.089627
C19	H49	1.090484
C19	H47	1.090945

Solvation input


CPCM Dielectric	-0.01645376Eh
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	-816.42856635	Eh
Nuclear Repulsion	1441.70989642	Eh
Electronic Energy	-2258.13846277	Eh
One Electron Energy	-3968.79550324	Eh
Two Electron Energy	1710.65704047	Eh
Potential Energy	-1628.87392925	Eh
Kinetic Energy	812.44536290	Eh
Virial Ratio	2.00490273
Dispersion correction	-0.020493096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.39436	15.43400	-0.96035
y	18.53080	-17.97539	0.55541
z	-3.47596	3.87568	0.39972
μ [Debye]			2.99731

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42856635	Eh
Final Single Point Energy	-816.44905944
CPCM Dielectric	-0.01645376	Eh
Nuclear Repulsion	1441.70989642	Eh
Dispersion correction	-0.020493096	Eh

Report data

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