Hydroprene_CONF292_octanol

Title:	Hydroprene_CONF292_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350836
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_CONF292_octanol
O	3.991709	-1.076658	0.733821
O	3.405866	-2.588215	-0.798625
C	-4.060241	-0.480499	-0.069530
C	-3.358107	0.564064	-0.943302
C	-2.729771	1.737287	-0.198937
C	-2.009698	2.694822	-1.141937
C	-1.381808	3.916051	-0.466607
C	-3.115893	-1.133235	0.953375
C	-5.284956	0.085003	0.639576
C	-0.286048	3.529668	0.521749
C	-0.832971	4.878121	-1.514567
C	-1.898178	-1.721981	0.328916
C	-0.647440	-1.367016	0.641801
C	0.565206	-1.910179	0.035616
C	0.399714	-2.949212	-1.026670
C	1.739907	-1.419702	0.487054
C	3.090625	-1.782134	0.049853
C	5.378415	-1.286785	0.439531
C	6.183121	-0.406153	1.362101
H	-4.404860	-1.273889	-0.743288
H	-4.081708	0.946447	-1.671484
H	-2.580597	0.068017	-1.534644
H	-2.025533	1.361896	0.548315
H	-3.496468	2.288182	0.355661
H	-1.228539	2.149556	-1.686162
H	-2.719333	3.039903	-1.902422
H	-2.171521	4.437076	0.088843
H	-3.670306	-1.928997	1.463946
H	-2.831648	-0.412096	1.724446
H	-5.014490	0.847799	1.372200
H	-5.978779	0.540417	-0.069986
H	-5.829050	-0.697589	1.172362
H	0.508515	2.964997	0.026039
H	-0.661980	2.915220	1.341142
H	0.171871	4.413965	0.969815
H	-0.039832	4.408992	-2.102729
H	-1.610149	5.201002	-2.210338
H	-0.412132	5.774699	-1.054915
H	-2.074578	-2.475622	-0.433911
H	-0.499760	-0.608059	1.405655
H	-0.148455	-3.807333	-0.633059
H	1.340325	-3.304910	-1.428249
H	-0.193583	-2.550959	-1.852155
H	1.703432	-0.664448	1.264171
H	5.577020	-1.037809	-0.605736
H	5.635746	-2.338305	0.586951
H	5.952708	0.649728	1.216834
H	6.013999	-0.658267	2.409502
H	7.244266	-0.545754	1.154733

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	1.333215
O1	C18	1.433078
O2	C17	1.212047
C3	C4	1.532182
C3	H20	1.096440
C3	C9	1.523992
C3	C8	1.537593
C4	H22	1.095568
C4	C5	1.524906
C4	H21	1.095474
C5	C6	1.524673
C5	H24	1.094938
C5	H23	1.093277
C6	C7	1.530267
C6	H26	1.095902
C6	H25	1.097135
C7	H27	1.097105
C7	C11	1.524802
C7	C10	1.525395
C8	C12	1.489765
C8	H28	1.096035
C8	H29	1.093338
C9	H30	1.091672
C9	H32	1.091948
C9	H31	1.091911
C10	H34	1.090998
C10	H35	1.091986
C10	H33	1.093578
C11	H37	1.091950
C11	H36	1.093200
C11	H38	1.091896
C12	H39	1.086737
C12	C13	1.337252
C13	C14	1.460478
C13	H40	1.086875
C14	C15	1.495135
C14	C16	1.350661
C15	H43	1.091802
C15	H41	1.091692
C15	H42	1.082837
C16	C17	1.465244
C16	H44	1.084274
C18	H45	1.092710
C18	H46	1.092541
C18	C19	1.508045
C19	H49	1.090192
C19	H47	1.090448
C19	H48	1.090510

Solvation input


CPCM Dielectric	-0.01696166Eh
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	-816.42993775	Eh
Nuclear Repulsion	1430.03777709	Eh
Electronic Energy	-2246.46771484	Eh
One Electron Energy	-3945.39169422	Eh
Two Electron Energy	1698.92397938	Eh
Potential Energy	-1628.87630941	Eh
Kinetic Energy	812.44637167	Eh
Virial Ratio	2.00490317
Dispersion correction	-0.019998070	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.50384	15.57798	-0.92586
y	18.78713	-18.23440	0.55273
z	-0.70475	1.25750	0.55275
μ [Debye]			3.07996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42993775	Eh
Final Single Point Energy	-816.44993582
CPCM Dielectric	-0.01696166	Eh
Nuclear Repulsion	1430.03777709	Eh
Dispersion correction	-0.019998070	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License