Hydroprene_CONF300_octanol

Title:	Hydroprene_CONF300_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350832
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_CONF300_octanol
O	4.451442	-2.066485	-0.414482
O	3.752628	-2.341085	1.690856
C	-3.390241	-0.156124	-0.433783
C	-2.505930	1.070034	-0.661922
C	-3.231520	2.406639	-0.552859
C	-2.328402	3.582575	-0.906944
C	-3.010553	4.952248	-0.907307
C	-2.632670	-1.453392	-0.775280
C	-3.976382	-0.197556	0.973839
C	-3.529907	5.341692	0.472262
C	-2.053351	6.017920	-1.429951
C	-1.455702	-1.711451	0.103111
C	-0.188798	-1.736772	-0.324499
C	0.981783	-1.963722	0.519984
C	0.745337	-2.181062	1.980597
C	2.186073	-1.949877	-0.091881
C	3.503180	-2.143538	0.521457
C	5.817895	-2.259752	-0.028075
C	6.180422	-3.723747	0.078797
H	-4.225977	-0.100722	-1.141186
H	-2.053363	0.994805	-1.657427
H	-1.671313	1.055345	0.048320
H	-3.622856	2.531608	0.460054
H	-4.102147	2.404222	-1.219180
H	-1.477855	3.609178	-0.214424
H	-1.899712	3.406527	-1.899967
H	-3.866556	4.901672	-1.591549
H	-2.314683	-1.419319	-1.820842
H	-3.331401	-2.292466	-0.684406
H	-4.529608	-1.123682	1.145063
H	-3.201648	-0.129804	1.741108
H	-4.671462	0.625287	1.144231
H	-3.987245	6.333143	0.455416
H	-2.716838	5.368597	1.203034
H	-4.284234	4.647578	0.845853
H	-2.530290	6.999129	-1.475081
H	-1.176486	6.109872	-0.783514
H	-1.696573	5.780634	-2.434407
H	-1.670192	-1.881366	1.153763
H	0.007896	-1.570718	-1.380330
H	0.100198	-3.048474	2.133119
H	0.222437	-1.323275	2.408120
H	1.657091	-2.335487	2.543781
H	2.204696	-1.780071	-1.162605
H	6.030377	-1.730084	0.902125
H	6.396382	-1.782830	-0.818553
H	7.246736	-3.812589	0.291475
H	5.641062	-4.226801	0.880782
H	5.984430	-4.250959	-0.855501

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	1.334586
O1	C18	1.433128
O2	C17	1.211917
C3	C4	1.528894
C3	C9	1.525345
C3	C8	1.540597
C3	H20	1.096332
C4	C5	1.524759
C4	H21	1.096133
C4	H22	1.096013
C5	C6	1.524409
C5	H23	1.093048
C5	H24	1.096349
C6	H26	1.095839
C6	C7	1.530142
C6	H25	1.097143
C7	H27	1.097035
C7	C11	1.524811
C7	C10	1.524666
C8	H28	1.093379
C8	H29	1.095686
C8	C12	1.491113
C9	H31	1.092476
C9	H32	1.090523
C9	H30	1.092285
C10	H34	1.093541
C10	H33	1.091978
C10	H35	1.091042
C11	H38	1.092029
C11	H36	1.091915
C11	H37	1.093265
C12	H39	1.085701
C12	C13	1.337362
C13	H40	1.086757
C13	C14	1.461136
C14	C16	1.350883
C14	C15	1.495505
C15	H43	1.082737
C15	H41	1.091728
C15	H42	1.091787
C16	H44	1.084265
C16	C17	1.465762
C18	C19	1.511995
C18	H45	1.091315
C18	H46	1.089476
C19	H49	1.090540
C19	H47	1.090940
C19	H48	1.089565

Solvation input


CPCM Dielectric	-0.01641694Eh
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	-816.42871464	Eh
Nuclear Repulsion	1381.06380198	Eh
Electronic Energy	-2197.49251662	Eh
One Electron Energy	-3847.51289694	Eh
Two Electron Energy	1650.02038033	Eh
Potential Energy	-1628.87182722	Eh
Kinetic Energy	812.44311258	Eh
Virial Ratio	2.00490570
Dispersion correction	-0.019051793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.04359	21.14919	-0.89440
y	20.70643	-20.55121	0.15522
z	-1.76554	0.96058	-0.80496
μ [Debye]			3.08386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42871464	Eh
Final Single Point Energy	-816.44776643
CPCM Dielectric	-0.01641694	Eh
Nuclear Repulsion	1381.06380198	Eh
Dispersion correction	-0.019051793	Eh

Report data

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