Hydroprene_CONF57_octanol

Title:	Hydroprene_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350767
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_CONF57_octanol
O	3.927768	-1.369017	1.004470
O	3.441138	-1.633317	-1.156287
C	-4.170082	-0.361452	0.216401
C	-3.662649	1.071957	0.413931
C	-2.573054	1.533083	-0.548805
C	-2.146081	2.975838	-0.303222
C	-0.985472	3.454660	-1.179050
C	-3.197272	-1.434981	0.736260
C	-5.517847	-0.536518	0.909569
C	-0.775447	4.955113	-1.008935
C	0.307044	2.702997	-0.875531
C	-1.920247	-1.553404	-0.021860
C	-0.699989	-1.519458	0.525003
C	0.554015	-1.603065	-0.218586
C	0.464890	-1.779814	-1.700986
C	1.695702	-1.487884	0.495097
C	3.071462	-1.510428	-0.008093
C	5.329020	-1.366034	0.703835
C	6.079400	-1.213894	2.002659
H	-4.318390	-0.531368	-0.857499
H	-3.310981	1.183453	1.446774
H	-4.514579	1.754219	0.317091
H	-2.932485	1.432352	-1.579082
H	-1.706681	0.877315	-0.465347
H	-3.008531	3.633233	-0.461211
H	-1.864154	3.098609	0.749968
H	-1.250697	3.267549	-2.226997
H	-3.710021	-2.402410	0.668732
H	-2.995348	-1.265281	1.798487
H	-5.434604	-0.360631	1.985116
H	-6.257852	0.164500	0.519592
H	-5.914524	-1.544201	0.771262
H	-0.524014	5.202636	0.025861
H	-1.672775	5.519133	-1.272053
H	0.037834	5.320892	-1.639209
H	0.599578	2.834113	0.169849
H	0.221889	1.630766	-1.059590
H	1.130402	3.067392	-1.493429
H	-2.025742	-1.680388	-1.095922
H	-0.612729	-1.384348	1.599664
H	1.431617	-1.847290	-2.183678
H	-0.078772	-0.944070	-2.146928
H	-0.099387	-2.682843	-1.941190
H	1.606835	-1.357030	1.567699
H	5.560926	-0.542749	0.023923
H	5.604683	-2.298456	0.205665
H	5.876023	-2.038774	2.686282
H	7.150199	-1.208865	1.797913
H	5.833510	-0.277476	2.504659

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	1.433143
O1	C17	1.333619
O2	C17	1.212482
C3	C4	1.533352
C3	H20	1.097328
C3	C8	1.539181
C3	C9	1.525648
C4	C5	1.525357
C4	H22	1.095739
C4	H21	1.096753
C5	C6	1.524519
C5	H23	1.095814
C5	H24	1.089770
C6	H25	1.095878
C6	H26	1.097162
C6	C7	1.530803
C7	H27	1.097063
C7	C10	1.524601
C7	C11	1.525686
C8	H28	1.096992
C8	H29	1.094485
C8	C12	1.489820
C9	H30	1.093008
C9	H32	1.091745
C9	H31	1.091382
C10	H34	1.092038
C10	H35	1.092001
C10	H33	1.093293
C11	H37	1.091242
C11	H38	1.092017
C11	H36	1.093429
C12	C13	1.337625
C12	H39	1.086675
C13	H40	1.086630
C13	C14	1.460288
C14	C15	1.495558
C14	C16	1.351318
C15	H41	1.082638
C15	H43	1.091590
C15	H42	1.092200
C16	H44	1.084203
C16	C17	1.465068
C18	H46	1.092508
C18	H45	1.092639
C18	C19	1.507700
C19	H49	1.090571
C19	H48	1.090209
C19	H47	1.090472

Solvation input


CPCM Dielectric	-0.01700568Eh
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	-816.42799942	Eh
Nuclear Repulsion	1441.22999700	Eh
Electronic Energy	-2257.65799642	Eh
One Electron Energy	-3967.84611342	Eh
Two Electron Energy	1710.18811700	Eh
Potential Energy	-1628.86877942	Eh
Kinetic Energy	812.44078001	Eh
Virial Ratio	2.00490770
Dispersion correction	-0.020640320	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29644	15.32727	-0.96918
y	15.90078	-15.79419	0.10659
z	0.42600	0.20470	0.63070
μ [Debye]			2.95160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42799942	Eh
Final Single Point Energy	-816.44863974
CPCM Dielectric	-0.01700568	Eh
Nuclear Repulsion	1441.229997	Eh
Dispersion correction	-0.020640320	Eh

Report data

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