Hydroprene_CONF1381_octanol

Title:	Hydroprene_CONF1381_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350892
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_CONF1381_octanol
O	4.795353	-2.612148	0.806005
O	4.648852	-3.792907	-1.084948
C	-1.798760	1.129800	-0.020036
C	-3.234057	1.452505	-0.439855
C	-3.621559	2.921750	-0.316757
C	-5.097600	3.160037	-0.617365
C	-5.577492	4.595988	-0.396597
C	-1.586983	-0.392689	-0.030705
C	-0.769076	1.827071	-0.900192
C	-4.884981	5.587766	-1.325057
C	-7.090776	4.681998	-0.562397
C	-0.278123	-0.809873	0.547500
C	0.666230	-1.479643	-0.121147
C	1.964321	-1.889217	0.414627
C	2.241146	-1.576941	1.851610
C	2.790647	-2.523248	-0.445244
C	4.149880	-3.045606	-0.269455
C	6.125862	-3.090617	1.053431
C	6.135550	-4.454139	1.705029
H	-1.663405	1.478452	1.011755
H	-3.918446	0.857600	0.175242
H	-3.389327	1.119031	-1.473010
H	-3.005644	3.525233	-0.987954
H	-3.399389	3.269518	0.698861
H	-5.311351	2.866290	-1.652501
H	-5.695117	2.492074	0.013178
H	-5.336554	4.874162	0.636915
H	-1.688958	-0.770913	-1.052736
H	-2.387273	-0.854949	0.558709
H	-0.874642	1.519349	-1.944262
H	-0.869309	2.912449	-0.864538
H	0.251069	1.592122	-0.591534
H	-5.072338	5.340811	-2.373647
H	-3.803876	5.607463	-1.180153
H	-5.249188	6.603666	-1.158269
H	-7.392838	4.415893	-1.578867
H	-7.608970	4.006237	0.121327
H	-7.458792	5.691277	-0.366320
H	-0.113676	-0.527142	1.583805
H	0.478515	-1.738647	-1.159690
H	3.125803	-2.066561	2.239303
H	1.395849	-1.879120	2.470792
H	2.362952	-0.500243	1.989640
H	2.415621	-2.714653	-1.444889
H	6.560070	-2.347904	1.721500
H	6.707721	-3.086490	0.130462
H	5.737561	-5.230241	1.052255
H	7.164243	-4.723243	1.949000
H	5.564809	-4.454644	2.634308

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	1.327078
O1	C18	1.435412
O2	C17	1.213450
C3	C8	1.537184
C3	H20	1.097484
C3	C4	1.529858
C3	C9	1.523519
C4	H22	1.096687
C4	C5	1.524464
C4	H21	1.095739
C5	H24	1.096258
C5	C6	1.525071
C5	H23	1.092725
C6	H25	1.097034
C6	H26	1.095804
C6	C7	1.530029
C7	C11	1.524767
C7	H27	1.097077
C7	C10	1.524871
C8	H29	1.096156
C8	H28	1.094532
C8	C12	1.490462
C9	H30	1.093581
C9	H32	1.091406
C9	H31	1.090579
C10	H33	1.093449
C10	H34	1.090951
C10	H35	1.092025
C11	H38	1.092028
C11	H37	1.092088
C11	H36	1.093282
C12	H39	1.086696
C12	C13	1.336968
C13	C14	1.462821
C13	H40	1.086688
C14	C15	1.496352
C14	C16	1.350625
C15	H41	1.082890
C15	H42	1.090516
C15	H43	1.092322
C16	H44	1.084698
C16	C17	1.466722
C18	C19	1.511247
C18	H45	1.089255
C18	H46	1.091077
C19	H47	1.089423
C19	H48	1.090939
C19	H49	1.090553

Solvation input


CPCM Dielectric	-0.01828234Eh
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	-816.42763004	Eh
Nuclear Repulsion	1347.54375452	Eh
Electronic Energy	-2163.97138456	Eh
One Electron Energy	-3780.13324731	Eh
Two Electron Energy	1616.16186275	Eh
Potential Energy	-1628.87087695	Eh
Kinetic Energy	812.44324691	Eh
Virial Ratio	2.00490420
Dispersion correction	-0.018888959	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.31326	29.53488	-0.77837
y	25.68330	-24.60250	1.08079
z	1.26955	0.18959	1.45914
μ [Debye]			5.02162

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42763004	Eh
Final Single Point Energy	-816.446519
CPCM Dielectric	-0.01828234	Eh
Nuclear Repulsion	1347.54375452	Eh
Dispersion correction	-0.018888959	Eh

Report data

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