Hydroprene_CONF112_octanol

Title:	Hydroprene_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350912
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_CONF112_octanol
O	3.541579	-0.754852	0.974823
O	3.198731	-1.423305	-1.126216
C	-4.197470	-0.242485	0.232047
C	-3.333389	0.960809	0.635788
C	-2.418352	1.490933	-0.467913
C	-1.280983	2.341191	0.082861
C	-0.385818	3.000273	-0.968013
C	-3.483998	-1.577287	0.528192
C	-5.540633	-0.225887	0.952252
C	0.679954	3.854318	-0.290586
C	0.266355	1.980594	-1.896258
C	-2.181140	-1.733375	-0.177017
C	-0.986716	-1.649468	0.419082
C	0.299608	-1.676917	-0.272226
C	0.297327	-2.027057	-1.726287
C	1.385435	-1.330992	0.453815
C	2.766419	-1.195187	-0.016596
C	4.932175	-0.541798	0.702565
C	5.565040	0.017845	1.951891
H	-4.391751	-0.189066	-0.846015
H	-2.733181	0.686461	1.511750
H	-3.978009	1.778742	0.972670
H	-3.012700	2.075945	-1.178448
H	-2.008094	0.657134	-1.040761
H	-1.698665	3.122437	0.728448
H	-0.658973	1.715376	0.735546
H	-1.012441	3.662079	-1.578694
H	-4.147644	-2.396404	0.231944
H	-3.336740	-1.660398	1.609500
H	-5.407592	-0.245992	2.036960
H	-6.108012	0.674141	0.708656
H	-6.155496	-1.086458	0.680685
H	0.236545	4.608946	0.362814
H	1.300480	4.377174	-1.021283
H	1.344301	3.238996	0.322056
H	-0.467009	1.415728	-2.473343
H	0.928914	2.470027	-2.613391
H	0.870141	1.263010	-1.332720
H	-2.238850	-1.878860	-1.252026
H	-0.950208	-1.482396	1.492218
H	-0.187536	-1.235979	-2.303561
H	-0.278773	-2.937527	-1.896375
H	1.290906	-2.172922	-2.131563
H	1.235684	-1.090468	1.500420
H	5.045829	0.153375	-0.132395
H	5.403007	-1.485931	0.418205
H	5.479085	-0.670607	2.793337
H	6.626377	0.188135	1.770281
H	5.119584	0.971692	2.236311

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	1.432925
O1	C17	1.333297
O2	C17	1.212513
C3	C8	1.542219
C3	H20	1.096730
C3	C9	1.524158
C3	C4	1.535435
C4	H21	1.096734
C4	H22	1.094550
C4	C5	1.528555
C5	H24	1.091644
C5	C6	1.523121
C5	H23	1.095604
C6	C7	1.529721
C6	H25	1.096169
C6	H26	1.097515
C7	C10	1.524523
C7	C11	1.525357
C7	H27	1.097076
C8	H29	1.094449
C8	H28	1.095053
C8	C12	1.489672
C9	H30	1.093021
C9	H32	1.091965
C9	H31	1.091471
C10	H34	1.091947
C10	H33	1.092248
C10	H35	1.093302
C11	H38	1.094102
C11	H37	1.092158
C11	H36	1.090836
C12	H39	1.086343
C12	C13	1.337544
C13	H40	1.086677
C13	C14	1.460579
C14	C15	1.495626
C14	C16	1.351229
C15	H41	1.092768
C15	H42	1.090769
C15	H43	1.082924
C16	C17	1.465212
C16	H44	1.084278
C18	H45	1.092401
C18	C19	1.508156
C18	H46	1.092671
C19	H49	1.090481
C19	H48	1.090145
C19	H47	1.090590

Solvation input


CPCM Dielectric	-0.01691118Eh
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	-816.42662620	Eh
Nuclear Repulsion	1489.48348614	Eh
Electronic Energy	-2305.91011234	Eh
One Electron Energy	-4064.40765147	Eh
Two Electron Energy	1758.49753913	Eh
Potential Energy	-1628.86626860	Eh
Kinetic Energy	812.43964240	Eh
Virial Ratio	2.00490742
Dispersion correction	-0.022821337	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.18175	12.17651	-1.00524
y	13.89683	-13.58918	0.30765
z	0.33032	0.25805	0.58837
μ [Debye]			3.06213

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4266262	Eh
Final Single Point Energy	-816.44944754
CPCM Dielectric	-0.01691118	Eh
Nuclear Repulsion	1489.48348614	Eh
Dispersion correction	-0.022821337	Eh

Report data

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