Hydroprene_CONF28_octanol

Title:	Hydroprene_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350839
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_CONF28_octanol
O	3.512004	-0.559672	1.182717
O	3.247251	-1.069652	-0.977913
C	-4.207896	-0.322377	0.159763
C	-3.400696	0.906186	0.603599
C	-2.472732	1.483588	-0.464799
C	-1.405396	2.394188	0.128094
C	-0.504448	3.096539	-0.888975
C	-3.452812	-1.634424	0.455248
C	-5.569639	-0.366113	0.843303
C	0.474994	4.022291	-0.175290
C	0.251651	2.111654	-1.775238
C	-2.122615	-1.720077	-0.209586
C	-0.953249	-1.604603	0.429219
C	0.353794	-1.545772	-0.219503
C	0.414283	-1.837689	-1.685019
C	1.397881	-1.178431	0.555506
C	2.783064	-0.951657	0.135643
C	4.905401	-0.288819	0.990256
C	5.741103	-1.548159	1.027938
H	-4.375084	-0.259867	-0.922388
H	-2.817962	0.643612	1.494882
H	-4.085538	1.695781	0.928678
H	-3.069748	2.036012	-1.198839
H	-1.995643	0.673508	-1.019177
H	-1.890274	3.154563	0.751408
H	-0.778245	1.805557	0.809797
H	-1.142096	3.712021	-1.535633
H	-4.073347	-2.472794	0.121745
H	-3.336418	-1.733429	1.538950
H	-6.143800	-1.245631	0.544535
H	-5.464798	-0.395477	1.930853
H	-6.164279	0.514917	0.595373
H	-0.043400	4.756966	0.444708
H	1.097337	4.572273	-0.884167
H	1.145060	3.457056	0.478064
H	0.910350	2.635650	-2.471085
H	0.876494	1.440459	-1.178707
H	-0.418951	1.494464	-2.374528
H	-2.139145	-1.835248	-1.289662
H	-0.959897	-1.470388	1.507544
H	-0.116456	-2.763977	-1.909069
H	1.425995	-1.926764	-2.060906
H	-0.083848	-1.045391	-2.249196
H	1.204482	-0.994767	1.606392
H	5.173680	0.369447	1.815860
H	5.062787	0.263521	0.062399
H	6.796172	-1.278365	0.963807
H	5.594772	-2.093660	1.960847
H	5.519627	-2.217125	0.196789

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	1.334680
O1	C18	1.432466
O2	C17	1.212188
C3	C8	1.542378
C3	H20	1.096773
C3	C9	1.524298
C3	C4	1.535555
C4	H21	1.096772
C4	H22	1.094598
C4	C5	1.528393
C5	C6	1.523129
C5	H24	1.091411
C5	H23	1.095635
C6	H25	1.096265
C6	H26	1.097508
C6	C7	1.529521
C7	H27	1.097078
C7	C10	1.525015
C7	C11	1.525499
C8	H29	1.094422
C8	H28	1.095058
C8	C12	1.489552
C9	H32	1.091458
C9	H31	1.092986
C9	H30	1.092005
C10	H34	1.091924
C10	H33	1.092189
C10	H35	1.093321
C11	H38	1.090770
C11	H37	1.093975
C11	H36	1.092089
C12	H39	1.086325
C12	C13	1.337469
C13	H40	1.086666
C13	C14	1.460364
C14	C15	1.495531
C14	C16	1.351183
C15	H42	1.082953
C15	H41	1.090822
C15	H43	1.092779
C16	C17	1.465075
C16	H44	1.084203
C18	H46	1.091223
C18	H45	1.089454
C18	C19	1.511871
C19	H49	1.089668
C19	H48	1.090552
C19	H47	1.090904

Solvation input


CPCM Dielectric	-0.01644924Eh
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	-816.42562131	Eh
Nuclear Repulsion	1492.25778236	Eh
Electronic Energy	-2308.68340367	Eh
One Electron Energy	-4070.04382238	Eh
Two Electron Energy	1761.36041871	Eh
Potential Energy	-1628.86953454	Eh
Kinetic Energy	812.44391323	Eh
Virial Ratio	2.00490090
Dispersion correction	-0.023132159	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.35532	12.35034	-1.00498
y	10.99895	-10.88036	0.11858
z	-1.34429	1.87256	0.52827
μ [Debye]			2.90156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42562131	Eh
Final Single Point Energy	-816.44875347
CPCM Dielectric	-0.01644924	Eh
Nuclear Repulsion	1492.25778236	Eh
Dispersion correction	-0.023132159	Eh

Report data

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