Hydroprene_CONF388_octanol

Title:	Hydroprene_CONF388_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350807
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_CONF388_octanol
O	4.169019	-1.415451	0.826980
O	3.538173	-2.739009	-0.853421
C	-3.894490	-0.458037	-0.187567
C	-3.206179	0.650505	-0.990336
C	-2.700342	1.838815	-0.180291
C	-2.019481	2.882055	-1.058777
C	-1.444542	4.082888	-0.305488
C	-2.958789	-1.116139	0.838785
C	-5.170676	0.022624	0.494244
C	-0.611112	4.949501	-1.242647
C	-2.531504	4.918522	0.363223
C	-1.736128	-1.695421	0.215302
C	-0.481927	-1.396205	0.570716
C	0.720802	-1.963130	-0.035564
C	0.533383	-2.926591	-1.164018
C	1.907461	-1.567958	0.475071
C	3.246975	-1.987438	0.052076
C	5.546844	-1.710669	0.565243
C	6.377792	-0.988490	1.595831
H	-4.179448	-1.235215	-0.906767
H	-3.909447	1.012093	-1.748464
H	-2.368190	0.219107	-1.548621
H	-1.987873	1.500962	0.579670
H	-3.532780	2.293952	0.362996
H	-1.209323	2.394406	-1.612909
H	-2.726635	3.242523	-1.816039
H	-0.779433	3.700034	0.478580
H	-3.513945	-1.922895	1.331673
H	-2.686620	-0.405307	1.623626
H	-4.965792	0.739536	1.291688
H	-5.842333	0.505817	-0.218297
H	-5.715226	-0.811164	0.941809
H	-1.223312	5.356254	-2.051899
H	0.200566	4.379692	-1.699804
H	-0.162077	5.793924	-0.715632
H	-3.241757	5.300468	-0.375276
H	-3.098941	4.351142	1.102315
H	-2.104583	5.779945	0.881009
H	-1.914729	-2.407987	-0.585620
H	-0.322958	-0.681741	1.374189
H	-0.034993	-2.457671	-1.969415
H	-0.048477	-3.788226	-0.830845
H	1.466193	-3.289699	-1.576614
H	1.891429	-0.862798	1.298720
H	5.810357	-1.383483	-0.443409
H	5.714133	-2.788728	0.621356
H	6.239770	0.091973	1.543727
H	6.144110	-1.321053	2.607843
H	7.432266	-1.197214	1.414172

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	C17	1.333346
O1	C18	1.433200
O2	C17	1.212262
C3	C4	1.532017
C3	H20	1.096565
C3	C9	1.524648
C3	C8	1.536891
C4	H22	1.095451
C4	C5	1.524508
C4	H21	1.095486
C5	H24	1.093281
C5	H23	1.095124
C5	C6	1.524355
C6	H26	1.097019
C6	C7	1.529706
C6	H25	1.096002
C7	C11	1.525433
C7	C10	1.524431
C7	H27	1.097137
C8	C12	1.489697
C8	H28	1.096354
C8	H29	1.093313
C9	H30	1.091722
C9	H32	1.091811
C9	H31	1.091931
C10	H33	1.093218
C10	H35	1.091983
C10	H34	1.092015
C11	H38	1.091977
C11	H37	1.090945
C11	H36	1.093491
C12	H39	1.086796
C12	C13	1.337486
C13	C14	1.461347
C13	H40	1.086876
C14	C15	1.495591
C14	C16	1.350951
C15	H41	1.091605
C15	H42	1.091778
C15	H43	1.082690
C16	C17	1.466010
C16	H44	1.084392
C18	H45	1.092643
C18	H46	1.092404
C18	C19	1.508021
C19	H47	1.090489
C19	H49	1.090175
C19	H48	1.090584

Solvation input


CPCM Dielectric	-0.01694251Eh
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	-816.43000502	Eh
Nuclear Repulsion	1407.10885805	Eh
Electronic Energy	-2223.53886307	Eh
One Electron Energy	-3899.50339069	Eh
Two Electron Energy	1675.96452762	Eh
Potential Energy	-1628.87137881	Eh
Kinetic Energy	812.44137379	Eh
Virial Ratio	2.00490944
Dispersion correction	-0.019334047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.41738	18.57085	-0.84653
y	20.86277	-20.39754	0.46524
z	-0.50042	1.10926	0.60884
μ [Debye]			2.90226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43000502	Eh
Final Single Point Energy	-816.44933907
CPCM Dielectric	-0.01694251	Eh
Nuclear Repulsion	1407.10885805	Eh
Dispersion correction	-0.019334047	Eh

Report data

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