Hydroprene_CONF935_octanol

Title:	Hydroprene_CONF935_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350720
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_CONF935_octanol
O	4.150106	-1.779207	1.160866
O	3.745873	-1.686940	-1.029869
C	-3.783460	-0.238040	0.146456
C	-3.057119	1.065668	0.472783
C	-3.669294	2.314668	-0.156763
C	-2.749996	3.540367	-0.090470
C	-1.872029	3.770630	-1.324970
C	-2.959212	-1.451980	0.606317
C	-5.181484	-0.285510	0.749890
C	-1.014110	5.016413	-1.133255
C	-0.996732	2.575723	-1.688935
C	-1.653338	-1.547351	-0.106297
C	-0.454731	-1.571576	0.485857
C	0.828658	-1.622411	-0.211760
C	0.799360	-1.592646	-1.706667
C	1.938222	-1.675648	0.557054
C	3.333413	-1.713484	0.109581
C	5.562072	-1.809129	0.911801
C	6.265300	-1.878639	2.243639
H	-3.881608	-0.304719	-0.945093
H	-2.016763	0.978178	0.152869
H	-3.019153	1.192817	1.561629
H	-4.614802	2.543472	0.341401
H	-3.930316	2.110818	-1.201909
H	-3.354403	4.440672	0.053722
H	-2.111103	3.469880	0.798317
H	-2.545325	3.953464	-2.171640
H	-3.537514	-2.360493	0.402095
H	-2.804200	-1.412962	1.689068
H	-5.142485	-0.205342	1.839227
H	-5.810406	0.526899	0.383021
H	-5.689239	-1.221101	0.506293
H	-0.308088	4.886290	-0.308824
H	-1.623056	5.894408	-0.907230
H	-0.432319	5.243731	-2.028954
H	-0.381994	2.801379	-2.563163
H	-0.318607	2.310623	-0.873596
H	-1.585307	1.690187	-1.934958
H	-1.719412	-1.578910	-1.190693
H	-0.408281	-1.538890	1.570990
H	0.315962	-0.675826	-2.051539
H	0.204761	-2.423626	-2.090770
H	1.782352	-1.646428	-2.156947
H	1.804675	-1.689723	1.632909
H	5.860361	-0.912482	0.363439
H	5.812589	-2.676308	0.296329
H	6.000197	-2.781440	2.794926
H	7.342621	-1.896689	2.077258
H	6.040375	-1.012018	2.866032

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	1.434077
O1	C17	1.332857
O2	C17	1.212095
C3	C4	1.527650
C3	H20	1.097979
C3	C8	1.537695
C3	C9	1.523436
C4	C5	1.526790
C4	H22	1.096902
C4	H21	1.091943
C5	H23	1.092934
C5	C6	1.533572
C5	H24	1.096366
C6	H26	1.096857
C6	H25	1.093914
C6	C7	1.532265
C7	C10	1.524715
C7	H27	1.097090
C7	C11	1.525260
C8	H28	1.096146
C8	H29	1.094487
C8	C12	1.490712
C9	H30	1.092979
C9	H32	1.092010
C9	H31	1.090937
C10	H35	1.091985
C10	H33	1.093200
C10	H34	1.092144
C11	H37	1.093119
C11	H36	1.092290
C11	H38	1.091385
C12	H39	1.086865
C12	C13	1.337121
C13	C14	1.461623
C13	H40	1.086618
C14	C15	1.495490
C14	C16	1.350941
C15	H41	1.092323
C15	H43	1.082552
C15	H42	1.091609
C16	C17	1.465681
C16	H44	1.084203
C18	C19	1.507698
C18	H46	1.092504
C18	H45	1.092544
C19	H47	1.090526
C19	H48	1.090243
C19	H49	1.090411

Solvation input


CPCM Dielectric	-0.01680754Eh
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	-816.42686290	Eh
Nuclear Repulsion	1420.74233110	Eh
Electronic Energy	-2237.16919400	Eh
One Electron Energy	-3926.81919689	Eh
Two Electron Energy	1689.65000289	Eh
Potential Energy	-1628.87056715	Eh
Kinetic Energy	812.44370425	Eh
Virial Ratio	2.00490269
Dispersion correction	-0.020307882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.92731	17.96025	-0.96706
y	16.85721	-16.76120	0.09602
z	-0.95852	1.57786	0.61933
μ [Debye]			2.92913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4268629	Eh
Final Single Point Energy	-816.44717078
CPCM Dielectric	-0.01680754	Eh
Nuclear Repulsion	1420.7423311	Eh
Dispersion correction	-0.020307882	Eh

Report data

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