Hydroprene_CONF106_octanol

Title:	Hydroprene_CONF106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350918
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_CONF106_octanol
O	3.663454	-0.949988	1.000550
O	3.256367	-1.337553	-1.158345
C	-4.201059	-0.289657	0.248315
C	-3.413144	0.977733	0.606460
C	-2.510559	1.510013	-0.504794
C	-1.492002	2.517440	0.011264
C	-0.603672	3.151708	-1.059857
C	-3.408658	-1.568506	0.583919
C	-5.541295	-0.326753	0.973425
C	0.293985	4.217486	-0.440734
C	0.236894	2.115080	-1.797946
C	-2.112185	-1.683611	-0.139953
C	-0.909777	-1.596093	0.439387
C	0.366203	-1.609816	-0.271356
C	0.336825	-1.895149	-1.739137
C	1.470411	-1.332795	0.456362
C	2.851503	-1.222477	-0.021282
C	5.062201	-0.798327	0.728960
C	5.748149	-0.458032	2.028149
H	-4.400913	-0.284626	-0.830133
H	-2.814715	0.780447	1.504151
H	-4.110289	1.771809	0.892484
H	-3.130580	1.972207	-1.280812
H	-1.991679	0.681829	-0.990377
H	-2.018851	3.313084	0.550581
H	-0.851432	2.024668	0.753739
H	-1.255867	3.642964	-1.792487
H	-4.030346	-2.433896	0.329598
H	-3.240103	-1.604191	1.664712
H	-6.106146	-1.230146	0.734099
H	-5.404255	-0.302117	2.057563
H	-6.160501	0.530253	0.702399
H	0.971104	3.780204	0.297879
H	-0.288425	4.989998	0.066020
H	0.909376	4.712430	-1.194795
H	0.898083	2.590225	-2.525771
H	0.866729	1.551884	-1.103086
H	-0.375925	1.397118	-2.344924
H	-2.183924	-1.813659	-1.216193
H	-0.857314	-1.451650	1.515121
H	1.322835	-1.999223	-2.174613
H	-0.182819	-1.093670	-2.269551
H	-0.220941	-2.812494	-1.934542
H	1.340780	-1.150293	1.517279
H	5.215514	-0.006593	-0.008087
H	5.460804	-1.725805	0.310944
H	5.621346	-1.245606	2.771742
H	6.816998	-0.340849	1.848675
H	5.377443	0.478189	2.446891

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	1.432918
O1	C17	1.333287
O2	C17	1.212464
C3	C8	1.541423
C3	H20	1.096821
C3	C9	1.524268
C3	C4	1.534717
C4	H21	1.096763
C4	H22	1.094704
C4	C5	1.527373
C5	C6	1.522722
C5	H24	1.091291
C5	H23	1.095561
C6	H25	1.096121
C6	H26	1.097462
C6	C7	1.529289
C7	H27	1.097013
C7	C10	1.524790
C7	C11	1.525098
C8	H29	1.094439
C8	H28	1.095479
C8	C12	1.489323
C9	H32	1.091481
C9	H31	1.093043
C9	H30	1.091995
C10	H35	1.091917
C10	H34	1.092143
C10	H33	1.093277
C11	H38	1.090964
C11	H37	1.093943
C11	H36	1.092091
C12	H39	1.086440
C12	C13	1.337565
C13	H40	1.086655
C13	C14	1.460640
C14	C15	1.495546
C14	C16	1.351144
C15	H42	1.092583
C15	H43	1.091241
C15	H41	1.082906
C16	C17	1.465513
C16	H44	1.084277
C18	H45	1.092514
C18	C19	1.508051
C18	H46	1.092629
C19	H49	1.090540
C19	H48	1.090129
C19	H47	1.090542

Solvation input


CPCM Dielectric	-0.01710758Eh
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	-816.42729634	Eh
Nuclear Repulsion	1475.34324299	Eh
Electronic Energy	-2291.77053933	Eh
One Electron Energy	-4036.13576960	Eh
Two Electron Energy	1744.36523027	Eh
Potential Energy	-1628.87131194	Eh
Kinetic Energy	812.44401560	Eh
Virial Ratio	2.00490284
Dispersion correction	-0.022184669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.99210	13.00322	-0.98888
y	13.90963	-13.75393	0.15571
z	0.38435	0.23444	0.61880
μ [Debye]			2.99139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42729634	Eh
Final Single Point Energy	-816.44948101
CPCM Dielectric	-0.01710758	Eh
Nuclear Repulsion	1475.34324299	Eh
Dispersion correction	-0.022184669	Eh

Report data

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