Hydroprene_CONF585_octanol

Title:	Hydroprene_CONF585_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350765
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_CONF585_octanol
O	4.267522	-1.876991	-0.490701
O	3.474539	-2.875365	1.345534
C	-3.576414	-0.035512	-0.402185
C	-2.694028	1.194356	-0.182589
C	-3.449096	2.440709	0.265263
C	-2.551236	3.654433	0.497849
C	-1.768133	4.162709	-0.715498
C	-2.775466	-1.176448	-1.057680
C	-4.268069	-0.495658	0.877147
C	-2.686389	4.558833	-1.865635
C	-0.884581	5.337389	-0.309912
C	-1.660718	-1.700123	-0.216038
C	-0.368432	-1.597148	-0.544963
C	0.755673	-2.094357	0.244725
C	0.445976	-2.778912	1.537623
C	1.988448	-1.889721	-0.268365
C	3.277783	-2.278584	0.309535
C	5.621322	-2.130034	-0.094016
C	6.137586	-1.089507	0.874007
H	-4.355678	0.236796	-1.123736
H	-2.162554	1.405273	-1.116488
H	-1.919257	0.960325	0.556926
H	-3.974950	2.234265	1.201582
H	-4.229068	2.679532	-0.465096
H	-3.164935	4.477524	0.882197
H	-1.841020	3.413527	1.296887
H	-1.109104	3.361345	-1.067847
H	-2.381557	-0.832427	-2.017871
H	-3.466440	-1.998344	-1.275716
H	-4.986765	0.242062	1.235208
H	-4.818478	-1.425450	0.717489
H	-3.554121	-0.669009	1.685764
H	-3.392050	5.334524	-1.555389
H	-3.269865	3.716759	-2.241811
H	-2.115089	4.954454	-2.708102
H	-1.484214	6.177442	0.050884
H	-0.192647	5.061638	0.488842
H	-0.286866	5.698298	-1.149588
H	-1.943990	-2.189291	0.711228
H	-0.110924	-1.106034	-1.479678
H	1.329887	-3.104145	2.072053
H	-0.183920	-3.652773	1.359673
H	-0.121388	-2.112718	2.190449
H	2.056687	-1.374507	-1.219884
H	6.189593	-2.098147	-1.022893
H	5.717397	-3.135953	0.318035
H	5.611516	-1.113834	1.828100
H	7.192886	-1.280965	1.073609
H	6.056550	-0.084476	0.458426

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	1.433236
O1	C17	1.334630
O2	C17	1.211674
C3	C8	1.540431
C3	H20	1.096376
C3	C4	1.529511
C3	C9	1.525389
C4	H21	1.095042
C4	H22	1.096323
C4	C5	1.524498
C5	H24	1.094905
C5	H23	1.093542
C5	C6	1.527539
C6	H25	1.096279
C6	H26	1.095858
C6	C7	1.530949
C7	C10	1.524114
C7	C11	1.524807
C7	H27	1.095743
C8	C12	1.491730
C8	H28	1.093381
C8	H29	1.095672
C9	H32	1.092535
C9	H30	1.090396
C9	H31	1.092224
C10	H35	1.092085
C10	H33	1.093575
C10	H34	1.091348
C11	H36	1.093354
C11	H38	1.092051
C11	H37	1.092163
C12	C13	1.337460
C12	H39	1.085979
C13	H40	1.086828
C13	C14	1.460971
C14	C16	1.350878
C14	C15	1.495364
C15	H41	1.082908
C15	H43	1.091741
C15	H42	1.091819
C16	C17	1.465458
C16	H44	1.084200
C18	H46	1.091279
C18	H45	1.089386
C18	C19	1.512049
C19	H49	1.090579
C19	H48	1.090942
C19	H47	1.089787

Solvation input


CPCM Dielectric	-0.01639631Eh
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	-816.42753707	Eh
Nuclear Repulsion	1404.87115410	Eh
Electronic Energy	-2221.29869118	Eh
One Electron Energy	-3895.07389559	Eh
Two Electron Energy	1673.77520441	Eh
Potential Energy	-1628.86919686	Eh
Kinetic Energy	812.44165979	Eh
Virial Ratio	2.00490605
Dispersion correction	-0.019650865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.63269	18.84919	-0.78350
y	22.55626	-22.04389	0.51237
z	-0.36245	-0.29196	-0.65441
μ [Debye]			2.90327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42753707	Eh
Final Single Point Energy	-816.44718794
CPCM Dielectric	-0.01639631	Eh
Nuclear Repulsion	1404.8711541	Eh
Dispersion correction	-0.019650865	Eh

Report data

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