Hydroprene_CONF228_octanol

Title:	Hydroprene_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350856
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_CONF228_octanol
O	4.063365	-2.380394	1.576223
O	3.942740	-1.919622	-0.607001
C	-3.498170	-0.030256	0.116935
C	-2.776396	1.014220	0.975628
C	-2.912191	2.452739	0.479859
C	-2.099057	2.728024	-0.781980
C	-2.053344	4.195834	-1.210086
C	-2.884221	-1.428188	0.306298
C	-4.990377	-0.061413	0.424445
C	-1.073676	4.380931	-2.363686
C	-3.430105	4.727930	-1.591777
C	-1.513799	-1.514970	-0.272195
C	-0.401075	-1.759218	0.427713
C	0.951289	-1.791833	-0.124691
C	1.104189	-1.526084	-1.588658
C	1.955510	-2.044277	0.742624
C	3.392402	-2.098302	0.457704
C	5.493953	-2.443975	1.522576
C	6.132319	-1.074875	1.590345
H	-3.378078	0.234352	-0.940250
H	-1.709718	0.776107	1.036970
H	-3.156653	0.940046	2.000469
H	-2.570905	3.129959	1.269635
H	-3.967005	2.693252	0.315875
H	-1.073066	2.380958	-0.612934
H	-2.482457	2.131367	-1.617628
H	-1.686120	4.782664	-0.358906
H	-3.525029	-2.161093	-0.196556
H	-2.873982	-1.692061	1.368428
H	-5.172965	-0.398617	1.447944
H	-5.445968	0.925005	0.318780
H	-5.523279	-0.737993	-0.246628
H	-0.994808	5.429260	-2.659167
H	-1.389264	3.815829	-3.244798
H	-0.071081	4.039605	-2.097336
H	-3.858202	4.150191	-2.415606
H	-4.136224	4.688788	-0.760887
H	-3.374941	5.769206	-1.916496
H	-1.450872	-1.333372	-1.341784
H	-0.486455	-1.934676	1.496826
H	0.697659	-0.543464	-1.836504
H	0.533016	-2.255523	-2.166221
H	2.132871	-1.561446	-1.925155
H	1.692332	-2.219259	1.779911
H	5.818578	-2.989168	0.634825
H	5.773878	-3.035623	2.393123
H	7.216183	-1.189442	1.633374
H	5.899454	-0.464325	0.718621
H	5.821144	-0.535455	2.485527

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	1.433005
O1	C17	1.334486
O2	C17	1.211774
C3	C4	1.532724
C3	H20	1.096394
C3	C8	1.538508
C3	C9	1.523882
C4	C5	1.527601
C4	H22	1.095626
C4	H21	1.094652
C5	C6	1.526174
C5	H23	1.094920
C5	H24	1.094244
C6	C7	1.529650
C6	H26	1.096040
C6	H25	1.096216
C7	C11	1.524561
C7	H27	1.097146
C7	C10	1.524731
C8	C12	1.490048
C8	H28	1.095740
C8	H29	1.094465
C9	H31	1.091672
C9	H30	1.092975
C9	H32	1.091826
C10	H33	1.092027
C10	H34	1.093295
C10	H35	1.092082
C11	H38	1.092127
C11	H36	1.093501
C11	H37	1.091107
C12	H39	1.086719
C12	C13	1.337043
C13	C14	1.461199
C13	H40	1.086774
C14	C16	1.350712
C14	C15	1.495727
C15	H43	1.082898
C15	H41	1.091896
C15	H42	1.091741
C16	H44	1.084364
C16	C17	1.465864
C18	H46	1.089154
C18	H45	1.091201
C18	C19	1.512130
C19	H48	1.089449
C19	H47	1.090751
C19	H49	1.090484

Solvation input


CPCM Dielectric	-0.01630647Eh
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	-816.42776344	Eh
Nuclear Repulsion	1408.25655439	Eh
Electronic Energy	-2224.68431783	Eh
One Electron Energy	-3901.84119210	Eh
Two Electron Energy	1677.15687427	Eh
Potential Energy	-1628.87222353	Eh
Kinetic Energy	812.44446010	Eh
Virial Ratio	2.00490286
Dispersion correction	-0.019653777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.41195	20.46483	-0.94712
y	21.46779	-21.31963	0.14815
z	-5.01731	5.59663	0.57932
μ [Debye]			2.84704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42776344	Eh
Final Single Point Energy	-816.44741721
CPCM Dielectric	-0.01630647	Eh
Nuclear Repulsion	1408.25655439	Eh
Dispersion correction	-0.019653777	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License