Hydroprene_CONF218_octanol

Title:	Hydroprene_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350862
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_CONF218_octanol
O	4.348962	-2.201301	1.292387
O	3.916036	-2.432738	-0.883023
C	-3.470247	-0.183487	0.105013
C	-2.666291	1.109730	0.243629
C	-3.226340	2.294367	-0.535341
C	-2.333941	3.525917	-0.431855
C	-2.871148	4.774686	-1.133313
C	-2.716904	-1.370691	0.726936
C	-4.858128	-0.067315	0.724073
C	-1.991187	5.979365	-0.819145
C	-2.988893	4.581355	-2.641267
C	-1.433630	-1.664763	0.029376
C	-0.231283	-1.697954	0.613796
C	1.029349	-1.971758	-0.072675
C	0.973568	-2.191632	-1.550986
C	2.145623	-1.994256	0.687856
C	3.523277	-2.231499	0.246121
C	5.745408	-2.419872	1.054956
C	6.454519	-2.352716	2.384100
H	-3.591992	-0.395153	-0.965095
H	-1.640206	0.932697	-0.095597
H	-2.589259	1.369300	1.306639
H	-4.227674	2.549677	-0.174335
H	-3.345070	2.001206	-1.583327
H	-2.180472	3.757540	0.628135
H	-1.340961	3.291676	-0.834781
H	-3.873851	4.977608	-0.737252
H	-3.358913	-2.256702	0.659642
H	-2.542799	-1.187863	1.791910
H	-4.795963	0.162236	1.790973
H	-5.452468	0.716800	0.253445
H	-5.416891	-0.999593	0.619893
H	-0.973632	5.832269	-1.190851
H	-1.924750	6.158115	0.256153
H	-2.378656	6.890634	-1.279320
H	-3.343501	5.491404	-3.129678
H	-2.019568	4.330613	-3.080920
H	-3.685387	3.784325	-2.905275
H	-1.520265	-1.855042	-1.037156
H	-0.163828	-1.506099	1.681344
H	0.533567	-1.322601	-2.044076
H	0.328831	-3.041991	-1.781112
H	1.944141	-2.375577	-1.993741
H	2.033293	-1.818204	1.751867
H	6.129402	-1.658090	0.372280
H	5.894425	-3.395177	0.585762
H	6.335635	-1.377584	2.857632
H	6.096389	-3.119071	3.072374
H	7.520876	-2.518335	2.229242

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	1.433251
O1	C17	1.333169
O2	C17	1.212321
C3	C4	1.529042
C3	H20	1.097614
C3	C8	1.537455
C3	C9	1.524121
C4	C5	1.524406
C4	H22	1.096951
C4	H21	1.095110
C5	C6	1.524402
C5	H23	1.094613
C5	H24	1.094676
C6	C7	1.529725
C6	H25	1.095801
C6	H26	1.096917
C7	H27	1.097021
C7	C10	1.524560
C7	C11	1.524850
C8	H28	1.096230
C8	H29	1.094490
C8	C12	1.489920
C9	H30	1.093085
C9	H31	1.090673
C9	H32	1.091885
C10	H34	1.092077
C10	H35	1.091927
C10	H33	1.093262
C11	H37	1.093507
C11	H36	1.092008
C11	H38	1.090899
C12	C13	1.337268
C12	H39	1.086831
C13	C14	1.461302
C13	H40	1.086746
C14	C16	1.350919
C14	C15	1.495613
C15	H43	1.082534
C15	H42	1.091675
C15	H41	1.091766
C16	C17	1.466064
C16	H44	1.084312
C18	C19	1.507970
C18	H46	1.092506
C18	H45	1.092616
C19	H48	1.090540
C19	H49	1.090196
C19	H47	1.090527

Solvation input


CPCM Dielectric	-0.01691697Eh
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	-816.43095689	Eh
Nuclear Repulsion	1372.84205280	Eh
Electronic Energy	-2189.27300969	Eh
One Electron Energy	-3830.98805207	Eh
Two Electron Energy	1641.71504238	Eh
Potential Energy	-1628.87465210	Eh
Kinetic Energy	812.44369521	Eh
Virial Ratio	2.00490774
Dispersion correction	-0.018386062	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.11952	21.15490	-0.96462
y	22.01416	-21.78764	0.22652
z	-2.69235	3.35968	0.66733
μ [Debye]			3.03650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43095689	Eh
Final Single Point Energy	-816.44934295
CPCM Dielectric	-0.01691697	Eh
Nuclear Repulsion	1372.8420528	Eh
Dispersion correction	-0.018386062	Eh

Report data

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