Hydroprene_CONF534_octanol

Title:	Hydroprene_CONF534_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350773
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_CONF534_octanol
O	3.966643	-3.383844	1.305393
O	4.379354	-1.228894	0.884432
C	-3.225251	-0.207421	0.296303
C	-3.062231	1.290562	0.559453
C	-3.298713	2.190072	-0.648364
C	-3.249226	3.667374	-0.270798
C	-3.453941	4.662081	-1.418226
C	-2.296089	-0.741127	-0.812963
C	-3.042628	-0.998283	1.585826
C	-2.352097	4.567536	-2.468213
C	-4.830609	4.532165	-2.061956
C	-0.853719	-0.458232	-0.561805
C	0.036520	-1.372665	-0.161701
C	1.445473	-1.109300	0.123564
C	1.937919	0.289407	-0.071966
C	2.184968	-2.156365	0.549745
C	3.605909	-2.161382	0.910277
C	5.332016	-3.610012	1.677862
C	6.223709	-3.833387	0.477325
H	-4.249794	-0.374319	-0.056258
H	-2.064822	1.485709	0.970672
H	-3.765587	1.572576	1.350573
H	-4.271267	1.947151	-1.088971
H	-2.552359	1.980887	-1.420495
H	-4.006358	3.859717	0.497635
H	-2.283578	3.877359	0.202997
H	-3.395011	5.661902	-0.972909
H	-2.584222	-0.291808	-1.767826
H	-2.455370	-1.817967	-0.914372
H	-3.203427	-2.066750	1.427524
H	-2.038942	-0.874153	1.998270
H	-3.750901	-0.670599	2.349400
H	-2.390612	3.623290	-3.015301
H	-1.360402	4.647151	-2.017109
H	-2.440110	5.368931	-3.204810
H	-5.004664	5.333502	-2.783041
H	-4.942313	3.587359	-2.598253
H	-5.628528	4.584143	-1.317731
H	-0.535873	0.570038	-0.705525
H	-0.296027	-2.398211	-0.024019
H	2.993177	0.405587	0.139880
H	1.384808	0.975873	0.572404
H	1.758997	0.611891	-1.099351
H	1.688865	-3.115494	0.647109
H	5.301606	-4.504434	2.299211
H	5.699476	-2.789843	2.296827
H	7.231379	-4.070378	0.821468
H	5.874331	-4.671547	-0.126638
H	6.291766	-2.951971	-0.159416

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	1.334413
O1	C18	1.433223
O2	C17	1.211783
C3	C4	1.529633
C3	C9	1.523707
C3	H20	1.096286
C3	C8	1.542289
C4	C5	1.524422
C4	H22	1.095496
C4	H21	1.096361
C5	C6	1.525590
C5	H24	1.094070
C5	H23	1.094992
C6	H26	1.095925
C6	C7	1.532299
C6	H25	1.095780
C7	C11	1.525281
C7	H27	1.096094
C7	C10	1.524950
C8	H29	1.093270
C8	H28	1.093925
C8	C12	1.491154
C9	H30	1.092034
C9	H32	1.091821
C9	H31	1.092201
C10	H35	1.092042
C10	H33	1.091966
C10	H34	1.092379
C11	H38	1.092359
C11	H36	1.091971
C11	H37	1.092131
C12	C13	1.337459
C12	H39	1.085827
C13	C14	1.461467
C13	H40	1.086871
C14	C15	1.495699
C14	C16	1.350862
C15	H43	1.091572
C15	H42	1.091962
C15	H41	1.082565
C16	H44	1.084217
C16	C17	1.465975
C18	H45	1.089491
C18	H46	1.091248
C18	C19	1.512052
C19	H47	1.090870
C19	H48	1.090573
C19	H49	1.089479

Solvation input


CPCM Dielectric	-0.01629848Eh
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	-816.42728669	Eh
Nuclear Repulsion	1396.11591517	Eh
Electronic Energy	-2212.54320185	Eh
One Electron Energy	-3877.46866284	Eh
Two Electron Energy	1664.92546099	Eh
Potential Energy	-1628.87183853	Eh
Kinetic Energy	812.44455185	Eh
Virial Ratio	2.00490216
Dispersion correction	-0.019899404	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.48120	22.38755	-1.09365
y	18.16766	-18.42577	-0.25811
z	-7.15828	6.98741	-0.17087
μ [Debye]			2.88904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42728669	Eh
Final Single Point Energy	-816.44718609
CPCM Dielectric	-0.01629848	Eh
Nuclear Repulsion	1396.11591517	Eh
Dispersion correction	-0.019899404	Eh

Report data

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