Hydroprene_CONF7_octanol

Title:	Hydroprene_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350748
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_CONF7_octanol
O	3.693410	-1.259122	1.192042
O	3.343648	-1.733646	-0.964502
C	-4.190934	-0.275727	0.070610
C	-3.515912	1.051484	0.442968
C	-2.421526	1.525170	-0.508038
C	-1.742259	2.804116	-0.029890
C	-0.522865	3.228220	-0.853204
C	-3.386831	-1.504909	0.535163
C	-5.593513	-0.344125	0.666799
C	-0.078249	4.632118	-0.459322
C	0.635658	2.246690	-0.701882
C	-2.069635	-1.671490	-0.139239
C	-0.884526	-1.656062	0.480568
C	0.410858	-1.749344	-0.187302
C	0.409792	-1.996548	-1.662564
C	1.506881	-1.559529	0.579918
C	2.907371	-1.535859	0.149003
C	5.104803	-1.137577	0.978503
C	5.483726	0.224998	0.443901
H	-4.286604	-0.324587	-1.021195
H	-3.109900	0.969357	1.458515
H	-4.282196	1.832636	0.495894
H	-2.853190	1.692946	-1.500847
H	-1.675753	0.740008	-0.632124
H	-2.477075	3.617027	-0.030123
H	-1.431112	2.682218	1.015230
H	-0.814980	3.250498	-1.910402
H	-3.988470	-2.397175	0.325832
H	-3.255960	-1.461277	1.620857
H	-6.095631	-1.279603	0.412069
H	-5.563735	-0.273179	1.757159
H	-6.217075	0.474088	0.302461
H	0.205744	4.672551	0.595634
H	-0.874457	5.363480	-0.612559
H	0.784856	4.959530	-1.042585
H	1.504519	2.567725	-1.280154
H	0.948243	2.168223	0.342750
H	0.380254	1.242434	-1.043363
H	-2.111985	-1.799161	-1.217424
H	-0.860246	-1.513638	1.557503
H	-0.067039	-1.163377	-2.184156
H	-0.175277	-2.887464	-1.896696
H	1.402292	-2.125326	-2.075585
H	1.354129	-1.376001	1.637417
H	5.463075	-1.934535	0.324439
H	5.545180	-1.295052	1.962658
H	6.570924	0.301373	0.398549
H	5.098430	0.398370	-0.560320
H	5.122658	1.021049	1.095903

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	1.432621
O1	C17	1.335055
O2	C17	1.212168
C3	H20	1.097077
C3	C8	1.540545
C3	C9	1.525565
C3	C4	1.534860
C4	H21	1.096780
C4	H22	1.095532
C4	C5	1.525278
C5	H24	1.089979
C5	H23	1.095515
C5	C6	1.525035
C6	C7	1.531219
C6	H25	1.095801
C6	H26	1.097245
C7	C10	1.524387
C7	C11	1.525934
C7	H27	1.097039
C8	H29	1.094423
C8	H28	1.096325
C8	C12	1.489152
C9	H32	1.091350
C9	H31	1.093071
C9	H30	1.091847
C10	H33	1.093261
C10	H35	1.091945
C10	H34	1.091934
C11	H38	1.091041
C11	H36	1.091962
C11	H37	1.093217
C12	C13	1.337491
C12	H39	1.086543
C13	H40	1.086583
C13	C14	1.460401
C14	C15	1.495831
C14	C16	1.351267
C15	H41	1.092520
C15	H42	1.091263
C15	H43	1.082694
C16	C17	1.465476
C16	H44	1.084122
C18	C19	1.511950
C18	H46	1.089629
C18	H45	1.091467
C19	H49	1.090493
C19	H47	1.090821
C19	H48	1.089482

Solvation input


CPCM Dielectric	-0.01653018Eh
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	-816.42614117	Eh
Nuclear Repulsion	1470.53719885	Eh
Electronic Energy	-2286.96334003	Eh
One Electron Energy	-4026.54521726	Eh
Two Electron Energy	1739.58187723	Eh
Potential Energy	-1628.86868894	Eh
Kinetic Energy	812.44254777	Eh
Virial Ratio	2.00490323
Dispersion correction	-0.021917235	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.81372	13.82014	-0.99357
y	17.19200	-16.89234	0.29966
z	-1.55276	2.03898	0.48623
μ [Debye]			2.91300

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42614117	Eh
Final Single Point Energy	-816.44805841
CPCM Dielectric	-0.01653018	Eh
Nuclear Repulsion	1470.53719885	Eh
Dispersion correction	-0.021917235	Eh

Report data

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