Hydroprene_CONF37_octanol

Title:	Hydroprene_CONF37_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350816
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_CONF37_octanol
O	3.989764	-0.870567	1.135791
O	3.560314	-1.627887	-0.922461
C	-4.089812	-0.346906	0.147073
C	-3.526509	1.072483	-0.014712
C	-2.718170	1.307765	-1.286644
C	-2.277644	2.757841	-1.476431
C	-1.354097	3.327707	-0.396631
C	-3.105726	-1.302089	0.842710
C	-5.395772	-0.318585	0.935025
C	-0.063743	2.527097	-0.264895
C	-1.047336	4.791933	-0.690262
C	-1.825247	-1.523973	0.115039
C	-0.613699	-1.296680	0.635298
C	0.656357	-1.499271	-0.056925
C	0.603276	-2.024438	-1.456139
C	1.776936	-1.181534	0.628335
C	3.164686	-1.269817	0.165707
C	5.401563	-0.882599	0.890462
C	6.007685	-2.254552	1.082139
H	-4.307409	-0.751556	-0.849142
H	-2.930456	1.319961	0.870826
H	-4.360106	1.784002	-0.015423
H	-3.334607	1.023796	-2.145926
H	-1.848197	0.646935	-1.319346
H	-1.774043	2.848318	-2.445996
H	-3.170367	3.390170	-1.544044
H	-1.876382	3.286595	0.565904
H	-3.602854	-2.273012	0.955211
H	-2.902904	-0.936536	1.854314
H	-5.806150	-1.320962	1.073385
H	-5.249525	0.116902	1.926833
H	-6.152616	0.278850	0.423830
H	-0.246913	1.493347	0.033543
H	0.597373	2.963990	0.486523
H	0.485417	2.503917	-1.210334
H	-0.424380	5.234794	0.089655
H	-0.512673	4.901121	-1.637629
H	-1.959653	5.388469	-0.758050
H	-1.917689	-1.903417	-0.898826
H	-0.548453	-0.914645	1.650554
H	1.581626	-2.193899	-1.888055
H	0.065481	-1.323555	-2.098728
H	0.050130	-2.964841	-1.486659
H	1.657809	-0.811792	1.640675
H	5.810973	-0.183475	1.618831
H	5.619381	-0.488804	-0.103805
H	5.793977	-2.648027	2.076544
H	5.655103	-2.972138	0.341884
H	7.091542	-2.181190	0.981812

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	1.433006
O1	C17	1.334623
O2	C17	1.211959
C3	C8	1.537762
C3	H20	1.097057
C3	C9	1.525517
C3	C4	1.535627
C4	H21	1.095766
C4	H22	1.095967
C4	C5	1.525313
C5	H23	1.094988
C5	C6	1.527352
C5	H24	1.092986
C6	H25	1.096292
C6	H26	1.096068
C6	C7	1.530900
C7	C11	1.524559
C7	H27	1.095877
C7	C10	1.524252
C8	H29	1.094581
C8	H28	1.096578
C8	C12	1.489417
C9	H31	1.093033
C9	H30	1.091931
C9	H32	1.091358
C10	H35	1.093604
C10	H33	1.091447
C10	H34	1.092053
C11	H38	1.092141
C11	H36	1.092003
C11	H37	1.093294
C12	C13	1.337976
C12	H39	1.086483
C13	H40	1.086716
C13	C14	1.460568
C14	C15	1.495466
C14	C16	1.351383
C15	H42	1.092420
C15	H43	1.091448
C15	H41	1.082791
C16	C17	1.465493
C16	H44	1.084312
C18	H45	1.089455
C18	H46	1.091369
C18	C19	1.512078
C19	H47	1.090566
C19	H49	1.090960
C19	H48	1.089597

Solvation input


CPCM Dielectric	-0.01633033Eh
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	-816.42636868	Eh
Nuclear Repulsion	1457.92339447	Eh
Electronic Energy	-2274.34976315	Eh
One Electron Energy	-4001.28615997	Eh
Two Electron Energy	1726.93639682	Eh
Potential Energy	-1628.86334245	Eh
Kinetic Energy	812.43697377	Eh
Virial Ratio	2.00491041
Dispersion correction	-0.021879663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.38171	16.39862	-0.98309
y	12.86780	-12.72950	0.13830
z	-1.60919	2.23906	0.62987
μ [Debye]			2.98845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42636868	Eh
Final Single Point Energy	-816.44824835
CPCM Dielectric	-0.01633033	Eh
Nuclear Repulsion	1457.92339447	Eh
Dispersion correction	-0.021879663	Eh

Report data

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