Hydroprene_CONF491_octanol

Title:	Hydroprene_CONF491_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350780
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_CONF491_octanol
O	4.365565	-2.349233	1.409703
O	4.102078	-2.167311	-0.798111
C	-3.293825	0.076348	0.187267
C	-2.480589	1.243547	0.750009
C	-2.963265	2.642884	0.373383
C	-2.915357	2.927972	-1.124061
C	-3.279812	4.361845	-1.517554
C	-2.621556	-1.264781	0.524759
C	-4.728512	0.083109	0.699938
C	-2.261103	5.377535	-1.010697
C	-3.424452	4.473752	-3.031277
C	-1.295877	-1.431197	-0.135772
C	-0.145535	-1.657729	0.507139
C	1.161708	-1.805334	-0.129057
C	1.219645	-1.699370	-1.619724
C	2.215184	-2.017192	0.689363
C	3.623287	-2.179221	0.315329
C	5.780085	-2.512267	1.249019
C	6.384560	-2.653958	2.623463
H	-3.322960	0.156871	-0.905688
H	-1.438666	1.145317	0.427410
H	-2.463652	1.154791	1.842628
H	-2.334059	3.361355	0.905865
H	-3.980105	2.810948	0.742522
H	-1.912148	2.699632	-1.505667
H	-3.595802	2.245616	-1.643776
H	-4.251553	4.599097	-1.066901
H	-3.279496	-2.073059	0.184804
H	-2.525441	-1.372942	1.609725
H	-4.758665	0.013813	1.790469
H	-5.261251	0.991344	0.414755
H	-5.295306	-0.760265	0.300351
H	-1.267809	5.171493	-1.418794
H	-2.176288	5.377642	0.076854
H	-2.532567	6.391968	-1.309989
H	-3.710295	5.483112	-3.334305
H	-2.483699	4.235439	-3.534822
H	-4.183876	3.788854	-3.414348
H	-1.302418	-1.347437	-1.219266
H	-0.161155	-1.732947	1.591123
H	0.836353	-0.729542	-1.943113
H	0.579690	-2.456766	-2.076436
H	2.219257	-1.817896	-2.018440
H	2.021212	-2.069002	1.754842
H	6.197266	-1.645957	0.730207
H	5.985617	-3.396835	0.641524
H	5.994726	-3.526732	3.148436
H	7.463535	-2.778184	2.529229
H	6.204381	-1.770270	3.236477

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	1.432922
O1	C17	1.333242
O2	C17	1.212077
C3	C8	1.537684
C3	H20	1.096304
C3	C9	1.523550
C3	C4	1.529832
C4	C5	1.527405
C4	H22	1.096349
C4	H21	1.095136
C5	C6	1.525093
C5	H24	1.094748
C5	H23	1.093452
C6	C7	1.530900
C6	H26	1.094860
C6	H25	1.097356
C7	C11	1.524730
C7	H27	1.097113
C7	C10	1.525221
C8	H29	1.094572
C8	H28	1.096252
C8	C12	1.490443
C9	H30	1.093146
C9	H31	1.090885
C9	H32	1.091881
C10	H34	1.090853
C10	H35	1.091944
C10	H33	1.093448
C11	H37	1.093328
C11	H36	1.091943
C11	H38	1.092041
C12	C13	1.337138
C12	H39	1.086746
C13	C14	1.461307
C13	H40	1.086703
C14	C15	1.495551
C14	C16	1.350743
C15	H41	1.091815
C15	H43	1.082704
C15	H42	1.091685
C16	C17	1.465916
C16	H44	1.084230
C18	C19	1.508165
C18	H46	1.092591
C18	H45	1.092565
C19	H47	1.090551
C19	H48	1.090183
C19	H49	1.090484

Solvation input


CPCM Dielectric	-0.01692810Eh
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	-816.42965596	Eh
Nuclear Repulsion	1381.81170955	Eh
Electronic Energy	-2198.24136551	Eh
One Electron Energy	-3848.88428129	Eh
Two Electron Energy	1650.64291578	Eh
Potential Energy	-1628.86984763	Eh
Kinetic Energy	812.44019167	Eh
Virial Ratio	2.00491047
Dispersion correction	-0.018950385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.30667	22.31505	-0.99162
y	20.95638	-20.77656	0.17982
z	-3.08290	3.74184	0.65895
μ [Debye]			3.06057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42965596	Eh
Final Single Point Energy	-816.44860634
CPCM Dielectric	-0.0169281	Eh
Nuclear Repulsion	1381.81170955	Eh
Dispersion correction	-0.018950385	Eh

Report data

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