Hydroprene_CONF441_octanol

Title:	Hydroprene_CONF441_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350795
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_CONF441_octanol
O	4.176038	-3.253622	-0.412247
O	4.102487	-2.013303	1.445546
C	-2.987320	-0.166889	-0.682784
C	-2.925441	1.127667	0.129414
C	-3.146558	2.396446	-0.686798
C	-2.912381	3.660001	0.132603
C	-3.175175	4.970720	-0.610780
C	-2.654773	-1.399891	0.178309
C	-4.343810	-0.364668	-1.349564
C	-3.059854	6.153617	0.344278
C	-2.236824	5.157165	-1.798152
C	-1.305593	-1.329932	0.814294
C	-0.220390	-1.928729	0.312262
C	1.128836	-1.837759	0.865504
C	1.307856	-1.040988	2.118209
C	2.105341	-2.480045	0.188327
C	3.535218	-2.530365	0.507860
C	5.595865	-3.412117	-0.301449
C	6.350709	-2.229686	-0.865455
H	-2.224127	-0.108210	-1.468794
H	-1.945480	1.202753	0.612058
H	-3.660363	1.078431	0.942208
H	-4.163761	2.417446	-1.089894
H	-2.475654	2.379101	-1.551712
H	-3.553413	3.625063	1.020840
H	-1.881367	3.665206	0.507233
H	-4.203864	4.942719	-0.990963
H	-2.717070	-2.291090	-0.451763
H	-3.420016	-1.504296	0.954917
H	-5.149196	-0.373457	-0.610455
H	-4.566098	0.423542	-2.069642
H	-4.383626	-1.312419	-1.890394
H	-3.276006	7.098346	-0.158915
H	-2.051487	6.228056	0.759931
H	-3.754294	6.062463	1.182204
H	-2.422857	6.107305	-2.303320
H	-1.192051	5.157958	-1.475014
H	-2.348458	4.370645	-2.545832
H	-1.221060	-0.730455	1.714780
H	-0.327377	-2.526657	-0.589207
H	0.979166	-0.011661	1.961361
H	2.332007	-1.018022	2.468780
H	0.684560	-1.450001	2.915874
H	1.821975	-3.020308	-0.708006
H	5.816116	-4.310741	-0.876633
H	5.879259	-3.605645	0.734512
H	6.183399	-1.318343	-0.292248
H	7.419805	-2.445360	-0.839290
H	6.076567	-2.041742	-1.904146

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	1.432936
O1	C17	1.334297
O2	C17	1.211776
C3	H20	1.097141
C3	C9	1.524394
C3	C4	1.529500
C3	C8	1.540248
C4	C5	1.524761
C4	H22	1.096890
C4	H21	1.094946
C5	H23	1.094363
C5	C6	1.524083
C5	H24	1.094755
C6	C7	1.529596
C6	H25	1.095951
C6	H26	1.096980
C7	C10	1.524690
C7	H27	1.097053
C7	C11	1.524833
C8	H28	1.093210
C8	H29	1.095270
C8	C12	1.493204
C9	H30	1.093163
C9	H31	1.090504
C9	H32	1.091931
C10	H34	1.093212
C10	H33	1.091988
C10	H35	1.092097
C11	H36	1.092048
C11	H38	1.090918
C11	H37	1.093604
C12	C13	1.337258
C12	H39	1.085078
C13	C14	1.461083
C13	H40	1.087019
C14	C15	1.495380
C14	C16	1.350801
C15	H41	1.091857
C15	H42	1.082734
C15	H43	1.091815
C16	C17	1.466009
C16	H44	1.084248
C18	H46	1.091321
C18	H45	1.089437
C18	C19	1.511964
C19	H49	1.090576
C19	H48	1.090947
C19	H47	1.089543

Solvation input


CPCM Dielectric	-0.01634648Eh
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	-816.42858333	Eh
Nuclear Repulsion	1373.04173542	Eh
Electronic Energy	-2189.47031875	Eh
One Electron Energy	-3831.37685122	Eh
Two Electron Energy	1641.90653248	Eh
Potential Energy	-1628.87329747	Eh
Kinetic Energy	812.44471414	Eh
Virial Ratio	2.00490356
Dispersion correction	-0.018627274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.26893	21.29775	-0.97118
y	25.00224	-25.03330	-0.03106
z	-5.86288	5.20376	-0.65912
μ [Debye]			2.98441

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42858333	Eh
Final Single Point Energy	-816.4472106
CPCM Dielectric	-0.01634648	Eh
Nuclear Repulsion	1373.04173542	Eh
Dispersion correction	-0.018627274	Eh

Report data

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