Hydroprene_CONF94_octanol

Title:	Hydroprene_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350719
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_CONF94_octanol
O	4.002665	-1.291222	1.402245
O	3.773424	-0.984903	-0.800349
C	-3.789117	-0.088193	0.140736
C	-3.181621	1.017793	1.009509
C	-3.476909	2.441695	0.542119
C	-2.905877	2.799950	-0.831310
C	-1.406507	2.553884	-1.014790
C	-3.032114	-1.415405	0.327433
C	-5.273037	-0.270021	0.434502
C	-0.979313	2.915357	-2.432796
C	-0.566424	3.313111	0.004933
C	-1.681275	-1.362877	-0.299690
C	-0.523740	-1.395812	0.368892
C	0.802311	-1.262573	-0.230194
C	0.878429	-1.090192	-1.713547
C	1.853295	-1.293718	0.617445
C	3.276669	-1.173820	0.288693
C	5.431034	-1.246963	1.306233
C	6.014846	-2.578213	0.889922
H	-3.688624	0.191768	-0.914304
H	-2.097802	0.885975	1.072694
H	-3.548889	0.894689	2.034572
H	-3.088403	3.138191	1.290589
H	-4.557957	2.611931	0.522821
H	-3.445647	2.248075	-1.607704
H	-3.115057	3.858061	-1.027099
H	-1.213832	1.483297	-0.878419
H	-3.609524	-2.218574	-0.143135
H	-2.958080	-1.657221	1.392164
H	-5.730873	-0.991259	-0.245336
H	-5.431478	-0.629155	1.454586
H	-5.821328	0.668025	0.329528
H	-1.536374	2.343806	-3.178410
H	0.082186	2.715445	-2.593639
H	-1.146905	3.975617	-2.639929
H	-0.792739	3.018956	1.031187
H	0.499216	3.133245	-0.151636
H	-0.732067	4.391266	-0.071759
H	-1.677255	-1.248113	-1.380151
H	-0.550175	-1.509259	1.449314
H	0.388718	-1.924983	-2.218394
H	1.893419	-1.018762	-2.083964
H	0.343415	-0.186106	-2.013910
H	1.643407	-1.428724	1.672458
H	5.764324	-0.984129	2.309620
H	5.745747	-0.447231	0.633422
H	5.699004	-3.377076	1.561778
H	5.738648	-2.851887	-0.127914
H	7.103260	-2.520116	0.933433

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	1.334485
O1	C18	1.432276
O2	C17	1.211803
C3	C8	1.539286
C3	H20	1.096169
C3	C9	1.523607
C3	C4	1.532000
C4	H22	1.095808
C4	C5	1.527464
C4	H21	1.093632
C5	H24	1.094540
C5	H23	1.093733
C5	C6	1.529945
C6	H26	1.096216
C6	H25	1.094854
C6	C7	1.530465
C7	C10	1.524434
C7	H27	1.096302
C7	C11	1.523811
C8	H29	1.094353
C8	H28	1.095407
C8	C12	1.490238
C9	H32	1.091592
C9	H31	1.093001
C9	H30	1.091777
C10	H34	1.092069
C10	H33	1.092212
C10	H35	1.093226
C11	H37	1.091996
C11	H38	1.093498
C11	H36	1.091303
C12	H39	1.086546
C12	C13	1.337151
C13	C14	1.461187
C13	H40	1.086683
C14	C16	1.350566
C14	C15	1.495274
C15	H42	1.082828
C15	H43	1.092625
C15	H41	1.091588
C16	C17	1.465758
C16	H44	1.084127
C18	C19	1.512077
C18	H46	1.091462
C18	H45	1.089472
C19	H49	1.090832
C19	H48	1.089575
C19	H47	1.090563

Solvation input


CPCM Dielectric	-0.01631023Eh
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	-816.42651411	Eh
Nuclear Repulsion	1467.42472205	Eh
Electronic Energy	-2283.85123617	Eh
One Electron Energy	-4020.13222426	Eh
Two Electron Energy	1736.28098809	Eh
Potential Energy	-1628.87143872	Eh
Kinetic Energy	812.44492460	Eh
Virial Ratio	2.00490075
Dispersion correction	-0.022510058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.66949	17.71617	-0.95332
y	11.89915	-12.07542	-0.17627
z	-3.24094	3.80736	0.56642
μ [Debye]			2.85397

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42651411	Eh
Final Single Point Energy	-816.44902417
CPCM Dielectric	-0.01631023	Eh
Nuclear Repulsion	1467.42472205	Eh
Dispersion correction	-0.022510058	Eh

Report data

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