Hydroprene_CONF851_octanol

Title:	Hydroprene_CONF851_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350724
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_CONF851_octanol
O	4.479757	-2.213281	0.616391
O	3.871099	-4.276034	0.025821
C	-1.622633	0.919489	-0.058728
C	-2.954600	1.650504	0.122252
C	-2.935379	3.122707	-0.272483
C	-4.243750	3.832112	0.058377
C	-4.250601	5.335579	-0.226573
C	-1.739467	-0.506040	0.506523
C	-1.168701	0.892543	-1.513424
C	-4.055084	5.644924	-1.706829
C	-5.543433	5.966313	0.279007
C	-0.438646	-1.233268	0.550700
C	-0.173950	-2.350298	-0.131566
C	1.081890	-3.112892	-0.110936
C	0.894137	-4.560398	-0.440995
C	2.250619	-2.500618	0.164129
C	3.575138	-3.121982	0.249186
C	5.844398	-2.632108	0.741883
C	6.655842	-1.433953	1.167653
H	-0.864122	1.452490	0.528488
H	-3.253731	1.572241	1.173415
H	-3.730280	1.129351	-0.451759
H	-2.725394	3.215725	-1.340777
H	-2.110910	3.625705	0.246207
H	-5.064702	3.360539	-0.495783
H	-4.469791	3.676520	1.119232
H	-3.417346	5.785261	0.327552
H	-2.468467	-1.072782	-0.081004
H	-2.135297	-0.440531	1.526161
H	-1.025968	1.895980	-1.915756
H	-0.220025	0.366022	-1.630665
H	-1.904646	0.385939	-2.143956
H	-3.097240	5.285227	-2.085217
H	-4.088413	6.720559	-1.892206
H	-4.842018	5.184481	-2.310528
H	-5.686164	5.789648	1.347167
H	-5.550325	7.046984	0.122398
H	-6.412728	5.555332	-0.241130
H	0.321602	-0.805337	1.200090
H	-0.968395	-2.784983	-0.733398
H	1.792473	-5.158550	-0.354435
H	0.518984	-4.650839	-1.463895
H	0.124663	-4.990168	0.204053
H	2.241566	-1.431622	0.340903
H	6.202452	-3.022795	-0.213610
H	5.921482	-3.433941	1.480060
H	6.605501	-0.630019	0.432526
H	6.326655	-1.044416	2.131594
H	7.701206	-1.726669	1.267735

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	1.333759
O1	C18	1.432972
O2	C17	1.212155
C3	C9	1.524113
C3	C8	1.537951
C3	C4	1.530122
C3	H20	1.097384
C4	H21	1.095695
C4	C5	1.524325
C4	H22	1.096708
C5	H23	1.092702
C5	H24	1.096264
C5	C6	1.524650
C6	H26	1.095772
C6	C7	1.530247
C6	H25	1.097013
C7	C11	1.524746
C7	H27	1.097079
C7	C10	1.524821
C8	H29	1.095735
C8	H28	1.094452
C8	C12	1.490955
C9	H31	1.091309
C9	H30	1.090472
C9	H32	1.093542
C10	H34	1.092001
C10	H33	1.090882
C10	H35	1.093492
C11	H37	1.091982
C11	H36	1.092039
C11	H38	1.093216
C12	C13	1.335405
C12	H39	1.087570
C13	C14	1.469391
C13	H40	1.087334
C14	C15	1.496484
C14	C16	1.347764
C15	H42	1.093272
C15	H41	1.082722
C15	H43	1.092190
C16	C17	1.465496
C16	H44	1.083551
C18	H46	1.092604
C18	H45	1.092614
C18	C19	1.508409
C19	H48	1.090544
C19	H49	1.090177
C19	H47	1.090530

Solvation input


CPCM Dielectric	-0.01700401Eh
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	-816.42737376	Eh
Nuclear Repulsion	1350.15128034	Eh
Electronic Energy	-2166.57865410	Eh
One Electron Energy	-3785.57153596	Eh
Two Electron Energy	1618.99288186	Eh
Potential Energy	-1628.86190856	Eh
Kinetic Energy	812.43453481	Eh
Virial Ratio	2.00491466
Dispersion correction	-0.018276252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.65048	24.00225	-0.64823
y	29.03199	-27.88500	1.14699
z	-3.53584	3.80280	0.26696
μ [Debye]			3.41687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42737376	Eh
Final Single Point Energy	-816.44565001
CPCM Dielectric	-0.01700401	Eh
Nuclear Repulsion	1350.15128034	Eh
Dispersion correction	-0.018276252	Eh

Report data

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