Hydroprene_CONF710_octanol

Title:	Hydroprene_CONF710_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350745
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_CONF710_octanol
O	3.861326	-1.408256	-0.762864
O	3.524316	-3.070569	0.693319
C	-3.237865	-0.232595	-0.566901
C	-2.745376	0.918625	0.316956
C	-2.382637	2.185881	-0.448343
C	-1.864881	3.291538	0.464437
C	-1.378367	4.548018	-0.260280
C	-3.217887	-1.559987	0.190828
C	-4.644816	0.033000	-1.093493
C	-2.499960	5.247832	-1.020860
C	-0.724778	5.512073	0.724066
C	-1.884220	-2.146609	0.523816
C	-0.698336	-1.747695	0.051614
C	0.589435	-2.349001	0.391437
C	0.589649	-3.501400	1.343901
C	1.680337	-1.799732	-0.186046
C	3.082394	-2.187121	-0.008890
C	5.279633	-1.606128	-0.724625
C	5.922053	-0.921083	0.460428
H	-2.570801	-0.316944	-1.433268
H	-1.869271	0.597962	0.888098
H	-3.519158	1.146150	1.060052
H	-3.250412	2.542866	-1.009239
H	-1.615574	1.945288	-1.193551
H	-2.647075	3.572947	1.180016
H	-1.038795	2.891594	1.063306
H	-0.615582	4.240685	-0.986496
H	-3.769799	-2.319128	-0.378517
H	-3.785967	-1.453618	1.123130
H	-4.705551	0.974682	-1.640666
H	-4.971206	-0.756488	-1.773367
H	-5.367576	0.081794	-0.274817
H	-2.135615	6.148061	-1.520155
H	-3.302464	5.552094	-0.343390
H	-2.941123	4.612194	-1.789847
H	-1.441217	5.859458	1.473184
H	0.104431	5.041356	1.256694
H	-0.329123	6.394524	0.216997
H	-1.925186	-2.989666	1.207147
H	-0.651544	-0.908007	-0.634656
H	-0.021187	-4.316151	0.950251
H	0.141088	-3.205304	2.294239
H	1.580347	-3.890135	1.544349
H	1.524017	-0.964965	-0.860012
H	5.641876	-1.170729	-1.655248
H	5.517728	-2.671034	-0.743806
H	7.005295	-1.029824	0.390338
H	5.697035	0.145929	0.472879
H	5.607742	-1.352944	1.410099

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	1.432554
O1	C17	1.334857
O2	C17	1.211971
C3	C8	1.528569
C3	H20	1.096668
C3	C9	1.525566
C3	C4	1.532663
C4	H21	1.093887
C4	C5	1.524205
C4	H22	1.096676
C5	C6	1.524374
C5	H24	1.096178
C5	H23	1.093195
C6	C7	1.529919
C6	H25	1.096846
C6	H26	1.095909
C7	H27	1.097125
C7	C11	1.524965
C7	C10	1.525186
C8	H29	1.096912
C8	C12	1.494548
C8	H28	1.097750
C9	H30	1.090803
C9	H32	1.093157
C9	H31	1.091811
C10	H33	1.091996
C10	H35	1.090872
C10	H34	1.093414
C11	H37	1.092179
C11	H38	1.091962
C11	H36	1.093224
C12	H39	1.085986
C12	C13	1.337321
C13	C14	1.461302
C13	H40	1.085464
C14	C15	1.495062
C14	C16	1.351018
C15	H43	1.082948
C15	H42	1.091798
C15	H41	1.091742
C16	C17	1.465339
C16	H44	1.084206
C18	H46	1.091367
C18	H45	1.089427
C18	C19	1.512065
C19	H49	1.089573
C19	H47	1.090940
C19	H48	1.090552

Solvation input


CPCM Dielectric	-0.01657773Eh
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	-816.42758184	Eh
Nuclear Repulsion	1403.71426075	Eh
Electronic Energy	-2220.14184260	Eh
One Electron Energy	-3892.76103706	Eh
Two Electron Energy	1672.61919446	Eh
Potential Energy	-1628.86652811	Eh
Kinetic Energy	812.43894627	Eh
Virial Ratio	2.00490946
Dispersion correction	-0.019071611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.39737	17.47292	-0.92445
y	23.12289	-22.55767	0.56522
z	0.16017	-0.53136	-0.37119
μ [Debye]			2.91130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42758184	Eh
Final Single Point Energy	-816.44665345
CPCM Dielectric	-0.01657773	Eh
Nuclear Repulsion	1403.71426075	Eh
Dispersion correction	-0.019071611	Eh

Report data

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