Hydroprene_CONF176_octanol

Title:	Hydroprene_CONF176_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350880
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_CONF176_octanol
O	4.108152	-0.934598	0.771313
O	3.585227	-2.464496	-0.771528
C	-3.912124	-0.506122	-0.250054
C	-3.194195	0.612323	-1.012352
C	-2.695267	1.776588	-0.163805
C	-1.936900	2.807457	-0.992095
C	-1.348430	3.969165	-0.189005
C	-3.011885	-1.180193	0.798947
C	-5.207770	-0.032056	0.398471
C	-0.437668	4.817577	-1.069118
C	-2.429818	4.837470	0.445887
C	-1.753814	-1.720538	0.212598
C	-0.523395	-1.345335	0.578173
C	0.718621	-1.847795	-0.004481
C	0.604561	-2.870501	-1.089386
C	1.870423	-1.337021	0.482376
C	3.238340	-1.666309	0.071760
C	5.509436	-1.121994	0.535877
C	6.060984	-2.319982	1.275650
H	-4.175177	-1.272000	-0.989291
H	-3.873556	0.996846	-1.780854
H	-2.346657	0.183148	-1.557575
H	-2.032852	1.409079	0.627022
H	-3.540141	2.250547	0.343116
H	-1.122246	2.297511	-1.519029
H	-2.594088	3.209451	-1.773059
H	-0.736880	3.544055	0.616559
H	-3.575795	-2.006591	1.246419
H	-2.784480	-0.484539	1.611024
H	-5.025618	0.676009	1.209390
H	-5.857680	0.459383	-0.328412
H	-5.765784	-0.870121	0.820958
H	0.020694	5.632011	-0.504314
H	-0.993840	5.265256	-1.896975
H	0.370493	4.222990	-1.500260
H	-3.088577	5.262367	-0.316518
H	-3.053829	4.280722	1.146483
H	-1.992088	5.670424	0.999986
H	-1.882757	-2.457234	-0.575709
H	-0.417427	-0.604145	1.366003
H	1.563058	-3.202542	-1.467618
H	0.030724	-2.467083	-1.926106
H	0.059252	-3.744589	-0.728507
H	1.798674	-0.594217	1.268906
H	5.973032	-0.205813	0.900122
H	5.710902	-1.190208	-0.534628
H	7.140136	-2.366896	1.122405
H	5.881940	-2.241517	2.348449
H	5.636467	-3.258665	0.921155

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	1.433229
O1	C17	1.334672
O2	C17	1.211845
C3	C4	1.532136
C3	H20	1.096466
C3	C9	1.524474
C3	C8	1.537922
C4	H22	1.095345
C4	C5	1.524623
C4	H21	1.095438
C5	H24	1.093352
C5	H23	1.095109
C5	C6	1.524426
C6	H25	1.096068
C6	H26	1.096996
C6	C7	1.529973
C7	C11	1.525268
C7	C10	1.524431
C7	H27	1.097108
C8	C12	1.489470
C8	H28	1.095974
C8	H29	1.093214
C9	H30	1.091845
C9	H32	1.091892
C9	H31	1.091904
C10	H33	1.091972
C10	H34	1.093202
C10	H35	1.092035
C11	H38	1.091992
C11	H37	1.090960
C11	H36	1.093509
C12	H39	1.086635
C12	C13	1.337293
C13	C14	1.461012
C13	H40	1.086862
C14	C16	1.350766
C14	C15	1.495311
C15	H42	1.091850
C15	H43	1.091616
C15	H41	1.082602
C16	H44	1.084221
C16	C17	1.465685
C18	H45	1.089488
C18	H46	1.091431
C18	C19	1.512166
C19	H48	1.090464
C19	H47	1.090988
C19	H49	1.089499

Solvation input


CPCM Dielectric	-0.01640560Eh
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	-816.42866096	Eh
Nuclear Repulsion	1420.40828406	Eh
Electronic Energy	-2236.83694502	Eh
One Electron Energy	-3926.16922525	Eh
Two Electron Energy	1689.33228023	Eh
Potential Energy	-1628.87607815	Eh
Kinetic Energy	812.44741720	Eh
Virial Ratio	2.00490031
Dispersion correction	-0.019863956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36330	18.48455	-0.87875
y	17.34759	-16.94532	0.40226
z	-0.74459	1.27579	0.53119
μ [Debye]			2.80311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42866096	Eh
Final Single Point Energy	-816.44852491
CPCM Dielectric	-0.0164056	Eh
Nuclear Repulsion	1420.40828406	Eh
Dispersion correction	-0.019863956	Eh

Report data

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