Hydroprene_CONF498_octanol

Title:	Hydroprene_CONF498_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350779
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_CONF498_octanol
O	4.510777	-3.697638	0.017649
O	4.964828	-1.799252	1.096716
C	-2.246651	0.869699	-0.212195
C	-3.772140	0.845944	-0.333285
C	-4.411970	2.052089	-1.017984
C	-4.123030	3.381710	-0.330393
C	-4.817923	4.592123	-0.959003
C	-1.775819	-0.379676	0.549611
C	-1.565382	0.973612	-1.570330
C	-6.334896	4.528084	-0.814773
C	-4.284426	5.884423	-0.350310
C	-0.322250	-0.349081	0.876259
C	0.562101	-1.280994	0.505229
C	1.990585	-1.258914	0.813405
C	2.514817	-0.079788	1.569591
C	2.722257	-2.310665	0.385402
C	4.161342	-2.529867	0.558103
C	5.889547	-4.083691	0.082251
C	6.021618	-5.430441	-0.583191
H	-1.956991	1.742176	0.385229
H	-4.199916	0.747500	0.670766
H	-4.064843	-0.061500	-0.873973
H	-5.491222	1.878874	-1.049746
H	-4.091843	2.107833	-2.063343
H	-4.408355	3.316304	0.727201
H	-3.043447	3.563928	-0.338521
H	-4.576856	4.599973	-2.029287
H	-2.018571	-1.279409	-0.024421
H	-2.340076	-0.441730	1.487618
H	-0.477922	0.974169	-1.477927
H	-1.839238	0.131943	-2.212381
H	-1.839254	1.890078	-2.094886
H	-6.626049	4.498201	0.238811
H	-6.764315	3.650197	-1.299451
H	-6.810889	5.403971	-1.260526
H	-4.746949	6.763121	-0.804701
H	-4.485631	5.927470	0.723452
H	-3.204610	5.975963	-0.485240
H	0.008221	0.510702	1.453183
H	0.209559	-2.131352	-0.072328
H	2.297170	0.842500	1.027544
H	3.582243	-0.123783	1.745050
H	2.014889	0.000987	2.536924
H	2.205479	-3.098526	-0.151132
H	6.213808	-4.133743	1.124316
H	6.507590	-3.338731	-0.424492
H	5.427454	-6.191704	-0.076519
H	5.720939	-5.395242	-1.630804
H	7.064575	-5.745663	-0.547978

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	1.433254
O1	C17	1.333373
O2	C17	1.212226
C3	H20	1.096373
C3	C4	1.530472
C3	C9	1.522976
C3	C8	1.537195
C4	H22	1.096117
C4	C5	1.527410
C4	H21	1.095811
C5	C6	1.524520
C5	H24	1.094698
C5	H23	1.093525
C6	H26	1.094883
C6	C7	1.530727
C6	H25	1.097357
C7	C10	1.525159
C7	H27	1.097125
C7	C11	1.524849
C8	C12	1.490133
C8	H29	1.096400
C8	H28	1.094514
C9	H31	1.093450
C9	H30	1.091379
C9	H32	1.090905
C10	H35	1.091990
C10	H34	1.090871
C10	H33	1.093482
C11	H36	1.092021
C11	H38	1.092057
C11	H37	1.093298
C12	H39	1.086867
C12	C13	1.337237
C13	C14	1.461515
C13	H40	1.086723
C14	C15	1.495652
C14	C16	1.350819
C15	H41	1.091696
C15	H42	1.082645
C15	H43	1.091873
C16	C17	1.465892
C16	H44	1.084275
C18	H45	1.092497
C18	C19	1.507976
C18	H46	1.092580
C19	H49	1.090121
C19	H48	1.090477
C19	H47	1.090536

Solvation input


CPCM Dielectric	-0.01693882Eh
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	-816.42999020	Eh
Nuclear Repulsion	1352.32251093	Eh
Electronic Energy	-2168.75250113	Eh
One Electron Energy	-3789.84738054	Eh
Two Electron Energy	1621.09487940	Eh
Potential Energy	-1628.86869460	Eh
Kinetic Energy	812.43870440	Eh
Virial Ratio	2.00491272
Dispersion correction	-0.018730279	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.84411	28.72223	-1.12189
y	21.10961	-21.24520	-0.13559
z	-6.46534	6.11063	-0.35471
μ [Debye]			3.01054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4299902	Eh
Final Single Point Energy	-816.44872048
CPCM Dielectric	-0.01693882	Eh
Nuclear Repulsion	1352.32251093	Eh
Dispersion correction	-0.018730279	Eh

Report data

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