Hydroprene_CONF233_octanol

Title:	Hydroprene_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350854
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_CONF233_octanol
O	5.266335	-2.683323	0.347574
O	3.811490	-4.031391	1.367894
C	-1.939393	0.967742	-0.261492
C	-2.854730	1.883404	-1.075476
C	-3.843707	2.692204	-0.243381
C	-4.825501	3.477028	-1.105822
C	-5.908761	4.228098	-0.329538
C	-1.112396	0.078748	-1.204091
C	-1.032215	1.748728	0.681607
C	-5.327443	5.311863	0.571667
C	-6.928679	4.828411	-1.291006
C	-0.363892	-0.988604	-0.483118
C	0.965768	-1.128068	-0.495668
C	1.712489	-2.165032	0.213092
C	0.930189	-3.141160	1.032531
C	3.055631	-2.147998	0.072823
C	4.030848	-3.062633	0.673116
C	6.364063	-3.448995	0.859387
C	7.638242	-2.825093	0.348538
H	-2.576922	0.307942	0.340793
H	-3.416028	1.269457	-1.788551
H	-2.241847	2.563390	-1.679401
H	-3.301592	3.374695	0.415868
H	-4.402318	2.013838	0.412124
H	-4.274428	4.191007	-1.730303
H	-5.312153	2.783700	-1.801081
H	-6.430828	3.501648	0.305636
H	-0.425870	0.696850	-1.791140
H	-1.796207	-0.398976	-1.915247
H	-1.601157	2.330106	1.407969
H	-0.375108	1.087019	1.248522
H	-0.396939	2.444335	0.126396
H	-4.660195	4.906069	1.333352
H	-6.117159	5.855447	1.094443
H	-4.757833	6.041818	-0.010193
H	-7.733395	5.336567	-0.755715
H	-6.461876	5.562273	-1.953283
H	-7.386142	4.062610	-1.920954
H	-0.975093	-1.679284	0.091546
H	1.557579	-0.422865	-1.073055
H	0.339575	-2.612365	1.783179
H	1.551720	-3.866895	1.541603
H	0.222334	-3.682726	0.402019
H	3.486457	-1.369706	-0.547083
H	6.280745	-4.486640	0.527906
H	6.341586	-3.444287	1.951839
H	8.489934	-3.391212	0.726418
H	7.686845	-2.839872	-0.740733
H	7.748614	-1.794437	0.687532

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	1.332772
O1	C18	1.432904
O2	C17	1.212158
C3	C9	1.523925
C3	H20	1.097509
C3	C8	1.537117
C3	C4	1.529329
C4	H22	1.096691
C4	H21	1.095656
C4	C5	1.524669
C5	C6	1.524360
C5	H23	1.092837
C5	H24	1.096318
C6	C7	1.529763
C6	H25	1.097007
C6	H26	1.095864
C7	C10	1.524680
C7	H27	1.097146
C7	C11	1.524805
C8	H29	1.096157
C8	H28	1.094529
C8	C12	1.489732
C9	H31	1.091348
C9	H32	1.093482
C9	H30	1.090549
C10	H35	1.093550
C10	H33	1.090895
C10	H34	1.091984
C11	H37	1.093192
C11	H36	1.091937
C11	H38	1.092043
C12	C13	1.337013
C12	H39	1.086667
C13	H40	1.086705
C13	C14	1.461242
C14	C16	1.350554
C14	C15	1.495426
C15	H41	1.091752
C15	H42	1.082657
C15	H43	1.091741
C16	H44	1.084266
C16	C17	1.465591
C18	H46	1.092693
C18	H45	1.092487
C18	C19	1.507897
C19	H47	1.090258
C19	H48	1.090455
C19	H49	1.090574

Solvation input


CPCM Dielectric	-0.01690907Eh
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	-816.43115480	Eh
Nuclear Repulsion	1336.04153032	Eh
Electronic Energy	-2152.47268512	Eh
One Electron Energy	-3757.30226674	Eh
Two Electron Energy	1604.82958162	Eh
Potential Energy	-1628.88010776	Eh
Kinetic Energy	812.44895295	Eh
Virial Ratio	2.00490148
Dispersion correction	-0.018184633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.96196	28.47151	-0.49045
y	26.81486	-25.92430	0.89056
z	-3.04211	2.54791	-0.49419
μ [Debye]			2.87331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4311548	Eh
Final Single Point Energy	-816.44933943
CPCM Dielectric	-0.01690907	Eh
Nuclear Repulsion	1336.04153032	Eh
Dispersion correction	-0.018184633	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License