Hydroprene_CONF798_octanol

Title:	Hydroprene_CONF798_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350730
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_CONF798_octanol
O	4.154959	-2.916388	-0.395566
O	4.269417	-1.012944	0.773101
C	-3.275828	-0.381471	-0.433465
C	-3.303709	1.118732	-0.131219
C	-3.687838	1.988956	-1.322686
C	-3.778455	3.478608	-0.998768
C	-2.516060	4.124381	-0.421496
C	-2.636459	-1.186798	0.713636
C	-4.667964	-0.933137	-0.719082
C	-1.303524	3.930826	-1.324601
C	-2.760687	5.607384	-0.165663
C	-1.217636	-0.810875	0.987924
C	-0.169439	-1.518697	0.553583
C	1.234550	-1.168085	0.755966
C	1.531064	0.072884	1.535668
C	2.148144	-2.000989	0.211839
C	3.609025	-1.885613	0.252692
C	5.582251	-3.022674	-0.456905
C	6.159311	-3.660611	0.786224
H	-2.653250	-0.538200	-1.323130
H	-2.317349	1.431403	0.222494
H	-3.994171	1.303511	0.701113
H	-4.656335	1.674564	-1.720815
H	-2.968805	1.825135	-2.132192
H	-4.056993	4.017822	-1.911815
H	-4.603602	3.636480	-0.295385
H	-2.295908	3.655929	0.544384
H	-2.689631	-2.249926	0.464188
H	-3.234290	-1.042991	1.620230
H	-5.133678	-0.452681	-1.580252
H	-4.633820	-2.003794	-0.930464
H	-5.330676	-0.788185	0.138006
H	-1.485051	4.339724	-2.322458
H	-1.038759	2.878723	-1.444686
H	-0.425260	4.437217	-0.918671
H	-3.613650	5.764891	0.497973
H	-1.893805	6.083001	0.297672
H	-2.968054	6.140433	-1.097468
H	-1.052755	0.101811	1.551157
H	-0.356399	-2.431060	-0.006985
H	2.590774	0.257977	1.659794
H	1.078009	0.011996	2.527052
H	1.089939	0.941727	1.042594
H	1.778825	-2.867221	-0.325614
H	6.031824	-2.046911	-0.648099
H	5.773005	-3.649135	-1.327564
H	5.714043	-4.638383	0.973657
H	7.231580	-3.806584	0.648046
H	6.021107	-3.041173	1.672056

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	1.432558
O1	C17	1.334458
O2	C17	1.211814
C3	C4	1.530601
C3	H20	1.097119
C3	C9	1.524452
C3	C8	1.540515
C4	H22	1.097113
C4	H21	1.093518
C4	C5	1.524611
C5	H23	1.093314
C5	H24	1.095055
C5	C6	1.527153
C6	C7	1.530982
C6	H25	1.096353
C6	H26	1.095691
C7	C11	1.524661
C7	H27	1.095828
C7	C10	1.524239
C8	H28	1.093294
C8	H29	1.095443
C8	C12	1.493188
C9	H32	1.093068
C9	H30	1.090569
C9	H31	1.091858
C10	H33	1.093558
C10	H35	1.092043
C10	H34	1.091532
C11	H37	1.091959
C11	H36	1.092139
C11	H38	1.093345
C12	C13	1.337304
C12	H39	1.085087
C13	C14	1.461189
C13	H40	1.087013
C14	C15	1.495279
C14	C16	1.350725
C15	H43	1.092063
C15	H41	1.082891
C15	H42	1.091700
C16	C17	1.465999
C16	H44	1.084256
C18	H45	1.091231
C18	H46	1.089444
C18	C19	1.511731
C19	H49	1.089726
C19	H48	1.090946
C19	H47	1.090611

Solvation input


CPCM Dielectric	-0.01648899Eh
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	-816.42732904	Eh
Nuclear Repulsion	1398.89242151	Eh
Electronic Energy	-2215.31975055	Eh
One Electron Energy	-3883.02880199	Eh
Two Electron Energy	1667.70905144	Eh
Potential Energy	-1628.86825284	Eh
Kinetic Energy	812.44092380	Eh
Virial Ratio	2.00490670
Dispersion correction	-0.019534683	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.66484	21.66002	-1.00482
y	17.57841	-18.00701	-0.42860
z	-3.25748	3.03841	-0.21907
μ [Debye]			2.83196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42732904	Eh
Final Single Point Energy	-816.44686372
CPCM Dielectric	-0.01648899	Eh
Nuclear Repulsion	1398.89242151	Eh
Dispersion correction	-0.019534683	Eh

Report data

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