Hydroprene_CONF896_octanol

Title:	Hydroprene_CONF896_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350723
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_CONF896_octanol
O	4.467000	-2.916833	-0.518258
O	4.353594	-1.667766	1.331679
C	-2.846242	-0.056149	-0.715896
C	-2.900062	1.198127	0.157630
C	-3.225702	2.482440	-0.597755
C	-3.123347	3.713513	0.297103
C	-3.436066	5.054901	-0.375413
C	-2.424629	-1.296922	0.093805
C	-4.175388	-0.331357	-1.409838
C	-2.458881	5.380370	-1.500500
C	-4.877259	5.135848	-0.868626
C	-1.074089	-1.168430	0.716946
C	0.030854	-1.718864	0.202620
C	1.379015	-1.579619	0.748341
C	1.536365	-0.771432	1.996602
C	2.373901	-2.193241	0.071181
C	3.803578	-2.205567	0.395381
C	5.881621	-3.087367	-0.366996
C	6.219075	-4.218241	0.578081
H	-2.083333	0.100448	-1.488553
H	-1.934678	1.332354	0.656383
H	-3.634778	1.046584	0.958064
H	-4.230752	2.419629	-1.022629
H	-2.539604	2.578601	-1.445736
H	-3.797257	3.585585	1.151702
H	-2.112854	3.761900	0.718078
H	-3.312419	5.823105	0.396566
H	-2.438777	-2.166401	-0.568675
H	-3.172217	-1.478294	0.873587
H	-4.454793	0.470285	-2.094139
H	-4.130163	-1.251094	-1.996598
H	-4.985162	-0.442995	-0.684024
H	-2.572177	4.701411	-2.348271
H	-1.421916	5.315849	-1.163243
H	-2.616891	6.393052	-1.877166
H	-5.113571	6.139494	-1.228158
H	-5.065436	4.446704	-1.694524
H	-5.587400	4.898639	-0.073166
H	-1.006784	-0.569106	1.618944
H	-0.058933	-2.316942	-0.700595
H	0.925252	-1.192299	2.797391
H	1.179094	0.247300	1.833039
H	2.559670	-0.717179	2.345860
H	2.106459	-2.746317	-0.822179
H	6.348582	-2.153162	-0.050717
H	6.240172	-3.311974	-1.370999
H	5.898253	-4.013620	1.599202
H	5.765751	-5.155384	0.253410
H	7.300498	-4.360781	0.592935

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	1.432869
O1	C17	1.334453
O2	C17	1.211776
C3	C9	1.524442
C3	C4	1.529429
C3	C8	1.540419
C3	H20	1.097065
C4	C5	1.525158
C4	H22	1.097027
C4	H21	1.094869
C5	H24	1.095011
C5	H23	1.092972
C5	C6	1.525381
C6	H26	1.095745
C6	C7	1.532773
C6	H25	1.095837
C7	C11	1.525401
C7	H27	1.096074
C7	C10	1.525333
C8	H28	1.093194
C8	H29	1.095374
C8	C12	1.492908
C9	H31	1.091901
C9	H30	1.090397
C9	H32	1.093162
C10	H35	1.091957
C10	H33	1.092033
C10	H34	1.092338
C11	H38	1.092394
C11	H36	1.091976
C11	H37	1.091988
C12	C13	1.337314
C12	H39	1.085044
C13	C14	1.461074
C13	H40	1.086994
C14	C15	1.495353
C14	C16	1.350880
C15	H42	1.091884
C15	H43	1.082625
C15	H41	1.091719
C16	C17	1.466027
C16	H44	1.084210
C18	H45	1.091249
C18	H46	1.089509
C18	C19	1.511927
C19	H47	1.089718
C19	H49	1.090878
C19	H48	1.090482

Solvation input


CPCM Dielectric	-0.01631739Eh
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	-816.42744591	Eh
Nuclear Repulsion	1372.20113907	Eh
Electronic Energy	-2188.62858498	Eh
One Electron Energy	-3829.70859215	Eh
Two Electron Energy	1641.08000716	Eh
Potential Energy	-1628.87210711	Eh
Kinetic Energy	812.44466120	Eh
Virial Ratio	2.00490222
Dispersion correction	-0.018903196	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.19811	25.25851	-0.93960
y	19.96254	-20.09843	-0.13589
z	-4.65092	4.13793	-0.51299
μ [Debye]			2.74288

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42744591	Eh
Final Single Point Energy	-816.44634911
CPCM Dielectric	-0.01631739	Eh
Nuclear Repulsion	1372.20113907	Eh
Dispersion correction	-0.018903196	Eh

Report data

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