Hydroprene_CONF650_octanol

Title:	Hydroprene_CONF650_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350753
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_CONF650_octanol
O	4.245488	-3.461236	-0.178523
O	4.597090	-1.408985	0.631977
C	-2.931663	-0.149484	-0.414114
C	-2.804794	1.373199	-0.341774
C	-3.331582	2.105300	-1.572665
C	-2.958492	3.585426	-1.609524
C	-3.494647	4.442082	-0.459835
C	-2.283152	-0.837107	0.801499
C	-4.384820	-0.596085	-0.531369
C	-2.984282	5.872716	-0.593356
C	-5.017406	4.422583	-0.392958
C	-0.820854	-0.567058	0.933840
C	0.126354	-1.451745	0.603812
C	1.567310	-1.223405	0.685392
C	2.027421	0.109253	1.183514
C	2.364771	-2.242285	0.297283
C	3.830370	-2.281452	0.286641
C	5.653925	-3.717942	-0.245634
C	6.224844	-4.140293	1.089153
H	-2.394537	-0.493627	-1.306630
H	-1.751450	1.643868	-0.211694
H	-3.321111	1.725881	0.558606
H	-4.416460	1.994150	-1.648565
H	-2.921624	1.627577	-2.468993
H	-1.866019	3.669502	-1.629610
H	-3.309601	4.015769	-2.554751
H	-3.109488	4.039745	0.484126
H	-2.448292	-1.915031	0.722903
H	-2.798636	-0.502399	1.708771
H	-4.463288	-1.685006	-0.548723
H	-4.977240	-0.237226	0.314535
H	-4.854731	-0.226256	-1.443199
H	-3.340750	6.334290	-1.518078
H	-1.892887	5.909712	-0.607989
H	-3.321487	6.498314	0.235678
H	-5.385413	5.071330	0.404753
H	-5.458116	4.773682	-1.330131
H	-5.411644	3.423297	-0.199888
H	-0.536566	0.413247	1.302466
H	-0.180568	-2.429728	0.242158
H	1.622333	0.905583	0.555991
H	3.105222	0.210768	1.202607
H	1.650652	0.284788	2.193111
H	1.885432	-3.152167	-0.046038
H	6.181347	-2.850132	-0.645483
H	5.749830	-4.525101	-0.971019
H	6.179076	-3.343668	1.831021
H	5.705637	-5.013892	1.484675
H	7.273928	-4.409542	0.958350

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	1.334388
O1	C18	1.433212
O2	C17	1.211741
C3	C8	1.539840
C3	C4	1.529671
C3	C9	1.524751
C3	H20	1.097052
C4	C5	1.525965
C4	H22	1.096199
C4	H21	1.095316
C5	C6	1.526869
C5	H24	1.095303
C5	H23	1.093195
C6	C7	1.530721
C6	H26	1.096324
C6	H25	1.095888
C7	C11	1.524352
C7	H27	1.096031
C7	C10	1.524800
C8	C12	1.492902
C8	H29	1.095854
C8	H28	1.093329
C9	H32	1.090424
C9	H30	1.091882
C9	H31	1.093295
C10	H33	1.093266
C10	H35	1.091960
C10	H34	1.092120
C11	H36	1.092083
C11	H38	1.091454
C11	H37	1.093521
C12	C13	1.337457
C12	H39	1.085220
C13	C14	1.461215
C13	H40	1.086943
C14	C15	1.495261
C14	C16	1.350811
C15	H43	1.091812
C15	H42	1.082740
C15	H41	1.091798
C16	C17	1.466161
C16	H44	1.084214
C18	H45	1.091397
C18	H46	1.089443
C18	C19	1.511947
C19	H47	1.089529
C19	H49	1.090954
C19	H48	1.090499

Solvation input


CPCM Dielectric	-0.01638842Eh
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	-816.42784395	Eh
Nuclear Repulsion	1377.84831164	Eh
Electronic Energy	-2194.27615559	Eh
One Electron Energy	-3840.92279916	Eh
Two Electron Energy	1646.64664357	Eh
Potential Energy	-1628.86645716	Eh
Kinetic Energy	812.43861321	Eh
Virial Ratio	2.00491019
Dispersion correction	-0.019201921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.07810	26.04721	-1.03089
y	20.28670	-20.62282	-0.33612
z	-2.84212	2.72010	-0.12203
μ [Debye]			2.77347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42784395	Eh
Final Single Point Energy	-816.44704587
CPCM Dielectric	-0.01638842	Eh
Nuclear Repulsion	1377.84831164	Eh
Dispersion correction	-0.019201921	Eh

Report data

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