Hydroprene_CONF466_octanol

Title:	Hydroprene_CONF466_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350788
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_CONF466_octanol
O	4.249560	-2.708297	-0.693136
O	4.152165	-1.721208	1.310518
C	-3.025997	-0.227962	-0.621068
C	-2.945791	1.084331	0.159826
C	-3.167380	2.334021	-0.685635
C	-2.900691	3.616110	0.093851
C	-3.157051	4.909958	-0.680673
C	-2.668528	-1.441887	0.257146
C	-4.397420	-0.440762	-1.251391
C	-3.001018	6.116463	0.238475
C	-2.240775	5.046386	-1.891761
C	-1.310201	-1.342207	0.873569
C	-0.202186	-1.816138	0.293703
C	1.154343	-1.684592	0.820681
C	1.318219	-1.008061	2.144158
C	2.151567	-2.174654	0.052462
C	3.591288	-2.157546	0.328908
C	5.676993	-2.812047	-0.622585
C	6.123356	-4.026561	0.159531
H	-2.281311	-0.184827	-1.425721
H	-1.958818	1.162431	0.628013
H	-3.670483	1.061025	0.982831
H	-4.191806	2.357478	-1.070094
H	-2.513539	2.283920	-1.562139
H	-3.525679	3.615781	0.994122
H	-1.863002	3.615789	0.449642
H	-4.193774	4.890037	-1.038772
H	-2.726938	-2.342646	-0.359691
H	-3.422363	-1.545632	1.043949
H	-5.185223	-0.434743	-0.493554
H	-4.637019	0.333029	-1.981502
H	-4.449622	-1.399271	-1.771895
H	-3.208747	7.051056	-0.286675
H	-1.983361	6.182356	0.632490
H	-3.680209	6.061895	1.091856
H	-2.418041	5.987194	-2.417180
H	-1.189663	5.033108	-1.590374
H	-2.385010	4.243990	-2.616631
H	-1.240504	-0.821892	1.823144
H	-0.295111	-2.331566	-0.658972
H	0.929958	0.011402	2.096015
H	2.347726	-0.959909	2.476152
H	0.737026	-1.528106	2.907892
H	1.878178	-2.635171	-0.890197
H	6.107524	-1.896664	-0.213265
H	5.997574	-2.891239	-1.660820
H	5.703078	-4.942994	-0.256073
H	7.209981	-4.106094	0.104981
H	5.848815	-3.965142	1.212239

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	1.432936
O1	C17	1.334625
O2	C17	1.211830
C3	H20	1.097217
C3	C9	1.524268
C3	C4	1.529164
C3	C8	1.540343
C4	C5	1.525002
C4	H22	1.096840
C4	H21	1.095178
C5	H23	1.094444
C5	C6	1.523966
C5	H24	1.094659
C6	C7	1.529592
C6	H25	1.095946
C6	H26	1.096989
C7	C10	1.524741
C7	H27	1.097008
C7	C11	1.524765
C8	H28	1.093282
C8	H29	1.094573
C8	C12	1.494980
C9	H30	1.093154
C9	H31	1.090515
C9	H32	1.091966
C10	H34	1.093259
C10	H33	1.091970
C10	H35	1.092034
C11	H36	1.092066
C11	H38	1.090908
C11	H37	1.093548
C12	C13	1.337368
C12	H39	1.085024
C13	C14	1.461226
C13	H40	1.087148
C14	C15	1.495373
C14	C16	1.350843
C15	H41	1.091957
C15	H42	1.082785
C15	H43	1.091568
C16	C17	1.466121
C16	H44	1.084169
C18	H45	1.091250
C18	H46	1.089484
C18	C19	1.511949
C19	H49	1.089651
C19	H48	1.090896
C19	H47	1.090509

Solvation input


CPCM Dielectric	-0.01629090Eh
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	-816.42826976	Eh
Nuclear Repulsion	1375.80862431	Eh
Electronic Energy	-2192.23689407	Eh
One Electron Energy	-3836.93639879	Eh
Two Electron Energy	1644.69950472	Eh
Potential Energy	-1628.86980236	Eh
Kinetic Energy	812.44153260	Eh
Virial Ratio	2.00490711
Dispersion correction	-0.018709415	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.83193	21.83816	-0.99377
y	20.59547	-20.72059	-0.12512
z	-3.81702	3.20769	-0.60933
μ [Debye]			2.98000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42826976	Eh
Final Single Point Energy	-816.44697917
CPCM Dielectric	-0.0162909	Eh
Nuclear Repulsion	1375.80862431	Eh
Dispersion correction	-0.018709415	Eh

Report data

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