Hydroprene_CONF1079_octanol

Title:	Hydroprene_CONF1079_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350917
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_CONF1079_octanol
O	3.607877	-1.965438	-0.855708
O	3.801570	-1.980114	1.366226
C	-3.070997	-0.534814	-1.371605
C	-2.308431	0.792834	-1.427805
C	-2.606052	1.774884	-0.299982
C	-1.742039	3.027596	-0.385802
C	-1.917296	4.012587	0.771368
C	-2.764823	-1.341037	-0.098192
C	-4.576454	-0.348277	-1.519617
C	-0.895481	5.138864	0.665896
C	-3.329735	4.583468	0.838401
C	-1.309608	-1.603955	0.088877
C	-0.594476	-1.178256	1.133383
C	0.837059	-1.414684	1.361045
C	1.210062	-1.416939	2.810231
C	1.674737	-1.575193	0.317230
C	3.111371	-1.856366	0.377373
C	5.010165	-2.225958	-0.994745
C	5.316306	-2.325685	-2.467964
H	-2.727241	-1.132044	-2.224436
H	-2.525641	1.275673	-2.386785
H	-1.233257	0.583892	-1.440929
H	-2.434011	1.296306	0.669946
H	-3.664304	2.048810	-0.320627
H	-0.690417	2.721892	-0.426605
H	-1.940779	3.547961	-1.330943
H	-1.725888	3.469488	1.705246
H	-3.290907	-2.299346	-0.170374
H	-3.169923	-0.830267	0.779457
H	-5.007768	0.182976	-0.668882
H	-4.819773	0.219304	-2.420201
H	-5.086918	-1.310722	-1.592236
H	-1.042315	5.718579	-0.249277
H	0.126318	4.753683	0.650099
H	-0.971419	5.831253	1.506933
H	-3.586726	5.104007	-0.088254
H	-4.083764	3.812273	1.002093
H	-3.425204	5.302764	1.654509
H	-0.825801	-2.185552	-0.692633
H	-1.109249	-0.644073	1.928601
H	2.251737	-1.639368	3.003844
H	0.591952	-2.136956	3.351048
H	0.981928	-0.437793	3.239442
H	1.270685	-1.484690	-0.684101
H	5.269404	-3.155422	-0.482461
H	5.584658	-1.418864	-0.533776
H	4.768342	-3.141942	-2.939880
H	5.081695	-1.399599	-2.993904
H	6.380780	-2.520854	-2.599618

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	1.433043
O1	C17	1.333755
O2	C17	1.212237
C3	C8	1.537959
C3	H20	1.096436
C3	C9	1.524173
C3	C4	1.532095
C4	H21	1.095425
C4	H22	1.095367
C4	C5	1.524790
C5	H23	1.095169
C5	C6	1.524195
C5	H24	1.093325
C6	H26	1.097073
C6	C7	1.529694
C6	H25	1.095915
C7	C11	1.524920
C7	H27	1.097142
C7	C10	1.524379
C8	H29	1.093279
C8	C12	1.490561
C8	H28	1.095596
C9	H31	1.091972
C9	H32	1.091855
C9	H30	1.091793
C10	H35	1.092022
C10	H34	1.092102
C10	H33	1.093239
C11	H38	1.092032
C11	H37	1.090915
C11	H36	1.093478
C12	H39	1.087696
C12	C13	1.335525
C13	H40	1.087527
C13	C14	1.468680
C14	C15	1.496421
C14	C16	1.347968
C15	H43	1.093158
C15	H41	1.082611
C15	H42	1.092231
C16	H44	1.083565
C16	C17	1.465125
C18	H45	1.092494
C18	C19	1.507993
C18	H46	1.092673
C19	H49	1.090197
C19	H47	1.090525
C19	H48	1.090546

Solvation input


CPCM Dielectric	-0.01705344Eh
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	-816.42612562	Eh
Nuclear Repulsion	1422.23800474	Eh
Electronic Energy	-2238.66413037	Eh
One Electron Energy	-3929.79542969	Eh
Two Electron Energy	1691.13129932	Eh
Potential Energy	-1628.86892835	Eh
Kinetic Energy	812.44280273	Eh
Virial Ratio	2.00490290
Dispersion correction	-0.019680493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.82933	18.79712	-1.03220
y	18.90087	-18.82482	0.07605
z	-4.55366	3.78031	-0.77335
μ [Debye]			3.28403

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42612562	Eh
Final Single Point Energy	-816.44580612
CPCM Dielectric	-0.01705344	Eh
Nuclear Repulsion	1422.23800474	Eh
Dispersion correction	-0.019680493	Eh

Report data

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