Hydroprene_CONF771_octanol

Title:	Hydroprene_CONF771_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350737
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_CONF771_octanol
O	4.249758	-3.170853	-0.052629
O	4.150418	-1.462468	1.385579
C	-3.243956	-0.069067	-0.571063
C	-3.719698	0.909031	0.509798
C	-3.912708	2.348454	0.035034
C	-2.596304	3.081792	-0.202279
C	-2.740702	4.562716	-0.558256
C	-2.622073	-1.332562	0.050349
C	-4.390206	-0.457547	-1.498118
C	-1.375524	5.241577	-0.562990
C	-3.439219	4.767100	-1.898188
C	-1.269980	-1.085263	0.628822
C	-0.162992	-1.732145	0.247767
C	1.181583	-1.483690	0.764204
C	1.341740	-0.391074	1.772936
C	2.170960	-2.265784	0.279947
C	3.596573	-2.220268	0.619035
C	5.666850	-3.289335	0.122663
C	6.433789	-2.315716	-0.743103
H	-2.469657	0.415330	-1.176566
H	-3.016546	0.921759	1.349102
H	-4.660882	0.528525	0.921755
H	-4.483467	2.893951	0.793643
H	-4.529218	2.363612	-0.868464
H	-1.989036	2.997815	0.706393
H	-2.022037	2.585281	-0.993136
H	-3.350728	5.038303	0.219776
H	-2.555875	-2.122989	-0.702258
H	-3.295894	-1.702864	0.833116
H	-5.160544	-1.012841	-0.956677
H	-4.868100	0.416910	-1.943080
H	-4.042923	-1.088656	-2.318321
H	-1.457984	6.308190	-0.781943
H	-0.718840	4.802473	-1.318762
H	-0.875230	5.143128	0.402718
H	-2.884669	4.281637	-2.705976
H	-4.452318	4.362434	-1.905237
H	-3.516040	5.827863	-2.145905
H	-1.203201	-0.312142	1.388305
H	-0.246668	-2.507042	-0.509628
H	0.747361	-0.609674	2.662453
H	0.966252	0.551071	1.369014
H	2.368183	-0.241791	2.083395
H	1.901696	-3.022986	-0.447784
H	5.894120	-4.314607	-0.167431
H	5.932263	-3.177088	1.175261
H	6.181364	-2.437271	-1.797064
H	6.253701	-1.278970	-0.460211
H	7.502241	-2.507193	-0.634400

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	C17	1.334689
O1	C18	1.432800
O2	C17	1.211856
C3	C8	1.539257
C3	C4	1.533384
C3	H20	1.095816
C3	C9	1.524545
C4	C5	1.527937
C4	H22	1.095591
C4	H21	1.094996
C5	H24	1.093903
C5	H23	1.094907
C5	C6	1.525458
C6	C7	1.529937
C6	H25	1.096135
C6	H26	1.096248
C7	H27	1.097109
C7	C11	1.524833
C7	C10	1.524659
C8	H29	1.097216
C8	H28	1.093423
C8	C12	1.491289
C9	H32	1.091621
C9	H31	1.091352
C9	H30	1.093129
C10	H33	1.091972
C10	H35	1.092052
C10	H34	1.093269
C11	H36	1.093491
C11	H38	1.092009
C11	H37	1.090951
C12	H39	1.085813
C12	C13	1.337566
C13	C14	1.461615
C13	H40	1.086791
C14	C15	1.495660
C14	C16	1.350941
C15	H42	1.091687
C15	H43	1.082707
C15	H41	1.091931
C16	C17	1.466092
C16	H44	1.084182
C18	H46	1.091332
C18	H45	1.089490
C18	C19	1.511847
C19	H47	1.090563
C19	H49	1.090903
C19	H48	1.089634

Solvation input


CPCM Dielectric	-0.01663825Eh
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	-816.42719210	Eh
Nuclear Repulsion	1388.59363736	Eh
Electronic Energy	-2205.02082946	Eh
One Electron Energy	-3862.44439454	Eh
Two Electron Energy	1657.42356508	Eh
Potential Energy	-1628.86334026	Eh
Kinetic Energy	812.43614815	Eh
Virial Ratio	2.00491244
Dispersion correction	-0.019153747	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.55426	21.54995	-1.00431
y	21.56054	-21.74717	-0.18663
z	-7.55366	7.06683	-0.48683
μ [Debye]			2.87625

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4271921	Eh
Final Single Point Energy	-816.44634585
CPCM Dielectric	-0.01663825	Eh
Nuclear Repulsion	1388.59363736	Eh
Dispersion correction	-0.019153747	Eh

Report data

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