Hydroprene_CONF1027_octanol

Title:	Hydroprene_CONF1027_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350921
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_CONF1027_octanol
O	4.414802	-3.457246	0.277831
O	4.739231	-1.276906	0.621071
C	-2.823059	-0.049846	-0.490509
C	-2.832515	1.473017	-0.337535
C	-3.308570	2.224707	-1.576638
C	-3.126081	3.737854	-1.483392
C	-3.891995	4.439645	-0.358787
C	-2.141607	-0.739084	0.705750
C	-4.231733	-0.608258	-0.660245
C	-3.565413	5.929103	-0.356042
C	-5.396761	4.221937	-0.468985
C	-0.681841	-0.450220	0.812505
C	0.271612	-1.371599	0.636995
C	1.710713	-1.125035	0.696284
C	2.161139	0.272570	0.978065
C	2.516362	-2.189151	0.489238
C	3.981879	-2.212581	0.479302
C	5.829774	-3.680106	0.230495
C	6.054750	-5.148532	-0.028444
H	-2.245149	-0.301356	-1.388358
H	-1.823752	1.825685	-0.098543
H	-3.454406	1.732914	0.526698
H	-4.355281	1.991082	-1.788434
H	-2.743666	1.864979	-2.443308
H	-2.058152	3.956421	-1.369768
H	-3.423674	4.188712	-2.437394
H	-3.560144	4.026599	0.600551
H	-2.290746	-1.819546	0.628471
H	-2.645123	-0.416103	1.624867
H	-4.216204	-1.694352	-0.770288
H	-4.854454	-0.373758	0.207141
H	-4.729253	-0.203854	-1.542410
H	-3.878150	6.403956	-1.289758
H	-2.493433	6.104090	-0.242241
H	-4.070089	6.449274	0.460767
H	-5.932426	4.762433	0.314201
H	-5.777163	4.577290	-1.430675
H	-5.672099	3.169801	-0.376858
H	-0.401560	0.574796	1.032913
H	-0.027183	-2.394524	0.423588
H	1.774203	0.954035	0.217824
H	3.238230	0.377730	1.008218
H	1.759436	0.611225	1.935090
H	2.045971	-3.148484	0.305091
H	6.284579	-3.378443	1.177000
H	6.275168	-3.074710	-0.562435
H	5.631424	-5.768645	0.762409
H	5.626306	-5.460226	-0.981552
H	7.126390	-5.345319	-0.066308

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	1.433197
O1	C17	1.333118
O2	C17	1.212092
C3	H20	1.096982
C3	C4	1.530556
C3	C9	1.524794
C3	C8	1.539630
C4	H22	1.095990
C4	C5	1.525465
C4	H21	1.095032
C5	H24	1.095280
C5	H23	1.093180
C5	C6	1.526961
C6	C7	1.530971
C6	H26	1.096337
C6	H25	1.095972
C7	C10	1.524844
C7	H27	1.095930
C7	C11	1.524422
C8	C12	1.491897
C8	H29	1.096641
C8	H28	1.093441
C9	H30	1.091765
C9	H32	1.090543
C9	H31	1.093220
C10	H34	1.092114
C10	H35	1.091995
C10	H33	1.093213
C11	H38	1.091462
C11	H37	1.093540
C11	H36	1.091995
C12	C13	1.337466
C12	H39	1.085263
C13	C14	1.461274
C13	H40	1.086829
C14	C15	1.495187
C14	C16	1.350660
C15	H43	1.091764
C15	H42	1.082632
C15	H41	1.091824
C16	H44	1.084204
C16	C17	1.465738
C18	C19	1.507958
C18	H46	1.092528
C18	H45	1.092575
C19	H49	1.090216
C19	H48	1.090473
C19	H47	1.090501

Solvation input


CPCM Dielectric	-0.01703940Eh
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	-816.42909953	Eh
Nuclear Repulsion	1366.73907322	Eh
Electronic Energy	-2183.16817275	Eh
One Electron Energy	-3818.62229731	Eh
Two Electron Energy	1635.45412456	Eh
Potential Energy	-1628.86830827	Eh
Kinetic Energy	812.43920875	Eh
Virial Ratio	2.00491100
Dispersion correction	-0.018796567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.00743	27.95692	-1.05052
y	18.72991	-19.12388	-0.39398
z	-5.20437	5.11739	-0.08697
μ [Debye]			2.86037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42909953	Eh
Final Single Point Energy	-816.44789609
CPCM Dielectric	-0.0170394	Eh
Nuclear Repulsion	1366.73907322	Eh
Dispersion correction	-0.018796567	Eh

Report data

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