Hydroprene_CONF821_octanol

Title:	Hydroprene_CONF821_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350728
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_CONF821_octanol
O	4.598860	-2.272689	1.184044
O	3.827193	-3.585993	-0.452827
C	-2.679130	0.469351	-0.056064
C	-3.704178	1.352414	0.659030
C	-4.102792	2.638308	-0.062833
C	-2.933942	3.574769	-0.349219
C	-3.321181	4.912300	-0.984466
C	-2.317762	-0.719955	0.851598
C	-3.176162	0.010093	-1.421033
C	-4.162441	5.776322	-0.051341
C	-2.072654	5.672232	-1.420133
C	-1.229022	-1.576700	0.296668
C	0.034477	-1.538003	0.733146
C	1.144345	-2.321576	0.195654
C	0.843039	-3.274686	-0.916156
C	2.356559	-2.112197	0.753075
C	3.629053	-2.749076	0.401029
C	5.936175	-2.752298	0.998909
C	6.651627	-2.030845	-0.120537
H	-1.759528	1.046925	-0.201451
H	-3.307461	1.616790	1.645533
H	-4.606264	0.758879	0.846958
H	-4.843123	3.148200	0.559698
H	-4.617520	2.404299	-1.000310
H	-2.384677	3.768918	0.580767
H	-2.225481	3.072340	-1.015693
H	-3.916428	4.699775	-1.881258
H	-3.215897	-1.327525	1.009382
H	-2.017188	-0.335070	1.829951
H	-4.091694	-0.580307	-1.328131
H	-3.394655	0.854623	-2.076140
H	-2.437957	-0.604531	-1.939028
H	-4.417599	6.728666	-0.520914
H	-3.618179	6.001253	0.870002
H	-5.101510	5.297613	0.229802
H	-1.474221	5.092437	-2.126032
H	-2.325578	6.617398	-1.905036
H	-1.435244	5.905452	-0.563057
H	-1.497502	-2.240465	-0.519046
H	0.278818	-0.866140	1.551891
H	0.093926	-4.001248	-0.595684
H	1.713510	-3.817622	-1.262569
H	0.415523	-2.739247	-1.766253
H	2.420607	-1.386043	1.555664
H	5.936256	-3.831709	0.838548
H	6.430541	-2.559873	1.950548
H	6.663383	-0.952978	0.045179
H	7.687470	-2.370915	-0.158850
H	6.203056	-2.227215	-1.093946

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	1.432729
O1	C17	1.334385
O2	C17	1.211924
C3	C8	1.539119
C3	C4	1.530321
C3	C9	1.523515
C3	H20	1.095626
C4	H21	1.095658
C4	H22	1.096066
C4	C5	1.527581
C5	H24	1.094791
C5	C6	1.524856
C5	H23	1.093446
C6	H26	1.094778
C6	H25	1.097388
C6	C7	1.530517
C7	C11	1.525163
C7	H27	1.097143
C7	C10	1.524787
C8	H29	1.093460
C8	H28	1.095757
C8	C12	1.492419
C9	H31	1.090933
C9	H32	1.091342
C9	H30	1.093344
C10	H34	1.093475
C10	H35	1.090896
C10	H33	1.092046
C11	H37	1.091989
C11	H38	1.093281
C11	H36	1.092052
C12	H39	1.085382
C12	C13	1.337326
C13	H40	1.086943
C13	C14	1.461058
C14	C15	1.495100
C14	C16	1.350563
C15	H42	1.082821
C15	H43	1.091847
C15	H41	1.091680
C16	H44	1.084228
C16	C17	1.465876
C18	H46	1.089515
C18	H45	1.091258
C18	C19	1.511795
C19	H47	1.090595
C19	H49	1.089634
C19	H48	1.090911

Solvation input


CPCM Dielectric	-0.01643582Eh
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	-816.42767188	Eh
Nuclear Repulsion	1368.79931203	Eh
Electronic Energy	-2185.22698390	Eh
One Electron Energy	-3822.85683959	Eh
Two Electron Energy	1637.62985569	Eh
Potential Energy	-1628.87116794	Eh
Kinetic Energy	812.44349607	Eh
Virial Ratio	2.00490394
Dispersion correction	-0.018962687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.22812	22.48118	-0.74694
y	25.65136	-24.87249	0.77886
z	-5.95549	6.34179	0.38630
μ [Debye]			2.91340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42767188	Eh
Final Single Point Energy	-816.44663457
CPCM Dielectric	-0.01643582	Eh
Nuclear Repulsion	1368.79931203	Eh
Dispersion correction	-0.018962687	Eh

Report data

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