Hydroprene_CONF606_octanol

Title:	Hydroprene_CONF606_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350759
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_CONF606_octanol
O	4.454254	-2.092227	-0.595409
O	3.976017	-1.915477	1.580702
C	-3.006455	0.056466	-0.686878
C	-3.245932	0.820048	0.617356
C	-3.607399	2.295075	0.453267
C	-2.532387	3.109360	-0.259222
C	-2.757823	4.622304	-0.240858
C	-2.608952	-1.407176	-0.419326
C	-4.222251	0.099017	-1.603895
C	-1.552864	5.345415	-0.831714
C	-4.030920	5.021342	-0.978836
C	-1.371235	-1.535549	0.406871
C	-0.151297	-1.695156	-0.117247
C	1.095235	-1.762709	0.641067
C	1.001264	-1.679435	2.130958
C	2.232669	-1.890452	-0.076137
C	3.606717	-1.965928	0.427693
C	5.854664	-2.214713	-0.317365
C	6.241158	-3.629855	0.048112
H	-2.163943	0.518207	-1.214024
H	-2.350028	0.756924	1.243869
H	-4.042547	0.315597	1.176778
H	-3.770911	2.719078	1.449671
H	-4.563820	2.388536	-0.067822
H	-1.564432	2.893053	0.207691
H	-2.441113	2.783099	-1.301741
H	-2.858926	4.934604	0.806001
H	-2.461002	-1.907204	-1.380272
H	-3.439602	-1.915753	0.080969
H	-5.109043	-0.301223	-1.105429
H	-4.456454	1.114636	-1.926152
H	-4.056330	-0.492662	-2.506435
H	-1.674772	6.429742	-0.789699
H	-1.403726	5.073120	-1.879932
H	-0.634407	5.098526	-0.294806
H	-3.995843	4.697744	-2.022889
H	-4.925240	4.586979	-0.529718
H	-4.165218	6.105097	-0.976667
H	-1.489689	-1.457986	1.482723
H	-0.056406	-1.770123	-1.197548
H	0.541747	-0.734056	2.426672
H	1.960971	-1.757923	2.626106
H	0.356355	-2.473321	2.512507
H	2.142098	-1.941532	-1.155284
H	6.153752	-1.508960	0.459425
H	6.345339	-1.914131	-1.242459
H	7.324242	-3.684796	0.166291
H	5.790046	-3.954170	0.985473
H	5.957181	-4.333508	-0.735150

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	1.432990
O1	C17	1.334544
O2	C17	1.211758
C3	C4	1.530174
C3	C8	1.540078
C3	H20	1.095862
C3	C9	1.523447
C4	C5	1.527510
C4	H21	1.095056
C4	H22	1.096366
C5	H23	1.095142
C5	H24	1.093165
C5	C6	1.525238
C6	H25	1.096236
C6	C7	1.529758
C6	H26	1.096186
C7	H27	1.097118
C7	C11	1.524670
C7	C10	1.524443
C8	H29	1.094954
C8	H28	1.093314
C8	C12	1.493661
C9	H32	1.091876
C9	H31	1.090955
C9	H30	1.093188
C10	H34	1.093228
C10	H35	1.092148
C10	H33	1.091967
C11	H37	1.090957
C11	H36	1.093615
C11	H38	1.092046
C12	C13	1.337319
C12	H39	1.085129
C13	H40	1.087049
C13	C14	1.460632
C14	C15	1.495172
C14	C16	1.350724
C15	H42	1.082760
C15	H41	1.091945
C15	H43	1.091669
C16	H44	1.084145
C16	C17	1.465452
C18	C19	1.511813
C18	H46	1.089454
C18	H45	1.091304
C19	H47	1.090897
C19	H48	1.089646
C19	H49	1.090536

Solvation input


CPCM Dielectric	-0.01634794Eh
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	-816.42759485	Eh
Nuclear Repulsion	1391.87105060	Eh
Electronic Energy	-2208.29864545	Eh
One Electron Energy	-3869.05277810	Eh
Two Electron Energy	1660.75413265	Eh
Potential Energy	-1628.87591682	Eh
Kinetic Energy	812.44832197	Eh
Virial Ratio	2.00489788
Dispersion correction	-0.019446170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.46862	22.61315	-0.85546
y	19.01806	-18.94773	0.07034
z	-4.53846	3.88332	-0.65515
μ [Debye]			2.74465

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42759485	Eh
Final Single Point Energy	-816.44704102
CPCM Dielectric	-0.01634794	Eh
Nuclear Repulsion	1391.8710506	Eh
Dispersion correction	-0.019446170	Eh

Report data

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