Hydroprene_CONF278_octanol

Title:	Hydroprene_CONF278_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350841
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_CONF278_octanol
O	3.842299	-0.831129	0.640413
O	3.309839	-2.425357	-0.825824
C	-4.131557	-0.471678	-0.099893
C	-3.350927	0.544697	-0.938899
C	-2.664943	1.664092	-0.161446
C	-1.780337	2.519662	-1.061123
C	-1.027842	3.645538	-0.349600
C	-3.247358	-1.187750	0.937370
C	-5.341551	0.149261	0.586431
C	-0.008665	3.110212	0.651424
C	-0.340706	4.548199	-1.368505
C	-2.013926	-1.769448	0.337047
C	-0.773780	-1.393602	0.667335
C	0.455901	-1.887131	0.053999
C	0.326407	-2.945106	-0.994306
C	1.610005	-1.324549	0.473992
C	2.968211	-1.613331	0.006664
C	5.230786	-0.972955	0.315433
C	6.007765	-0.016287	1.184207
H	-4.499773	-1.235963	-0.794260
H	-4.032017	0.982954	-1.676327
H	-2.593170	0.010954	-1.522687
H	-2.062541	1.236372	0.643547
H	-3.411120	2.301455	0.324120
H	-1.050812	1.874300	-1.566149
H	-2.399290	2.952136	-1.855306
H	-1.759776	4.251106	0.199176
H	-3.839990	-1.989654	1.391074
H	-2.981997	-0.501987	1.746450
H	-5.048311	0.896003	1.327087
H	-5.997590	0.640260	-0.135252
H	-5.934324	-0.607116	1.105055
H	0.723171	2.463952	0.158379
H	-0.473951	2.529488	1.449205
H	0.542208	3.923749	1.128038
H	0.399635	3.993831	-1.951513
H	-1.056995	4.977618	-2.072121
H	0.179680	5.376991	-0.884001
H	-2.168406	-2.516662	-0.436695
H	-0.650440	-0.638216	1.438822
H	1.279193	-3.289938	-1.375832
H	-0.259280	-2.568396	-1.835558
H	-0.214188	-3.806197	-0.597362
H	1.547200	-0.558823	1.239257
H	5.388255	-0.751707	-0.742964
H	5.551076	-2.002365	0.492604
H	5.717968	1.019660	1.005255
H	5.876522	-0.236033	2.244239
H	7.069770	-0.107863	0.955468

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	1.333232
O1	C18	1.433047
O2	C17	1.212078
C3	C9	1.523382
C3	C4	1.531774
C3	H20	1.096294
C3	C8	1.539637
C4	H22	1.095393
C4	H21	1.095332
C4	C5	1.525796
C5	H23	1.092633
C5	H24	1.094891
C5	C6	1.524450
C6	C7	1.529742
C6	H25	1.097155
C6	H26	1.095839
C7	H27	1.097085
C7	C11	1.524834
C7	C10	1.525564
C8	H29	1.093297
C8	H28	1.095495
C8	C12	1.490005
C9	H31	1.091922
C9	H32	1.091997
C9	H30	1.091872
C10	H33	1.093768
C10	H35	1.092000
C10	H34	1.090956
C11	H38	1.091990
C11	H36	1.093310
C11	H37	1.092038
C12	H39	1.086678
C12	C13	1.337278
C13	H40	1.086744
C13	C14	1.460092
C14	C16	1.350870
C14	C15	1.494999
C15	H41	1.082715
C15	H42	1.092083
C15	H43	1.091460
C16	H44	1.084394
C16	C17	1.465099
C18	H46	1.092548
C18	H45	1.092681
C18	C19	1.507872
C19	H49	1.090212
C19	H47	1.090501
C19	H48	1.090496

Solvation input


CPCM Dielectric	-0.01697073Eh
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	-816.42916382	Eh
Nuclear Repulsion	1449.75992669	Eh
Electronic Energy	-2266.18909051	Eh
One Electron Energy	-3984.84802495	Eh
Two Electron Energy	1718.65893443	Eh
Potential Energy	-1628.87983706	Eh
Kinetic Energy	812.45067324	Eh
Virial Ratio	2.00489690
Dispersion correction	-0.020791901	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.16653	14.22360	-0.94293
y	17.64322	-17.07740	0.56583
z	-0.49154	1.00237	0.51083
μ [Debye]			3.08200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42916382	Eh
Final Single Point Energy	-816.44995573
CPCM Dielectric	-0.01697073	Eh
Nuclear Repulsion	1449.75992669	Eh
Dispersion correction	-0.020791901	Eh

Report data

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