Hydroprene_CONF407_octanol

Title:	Hydroprene_CONF407_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350803
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_CONF407_octanol
O	4.086628	-1.717703	1.267232
O	3.618112	-2.667929	-0.700919
C	-3.741781	-0.189054	-0.243371
C	-2.888470	1.019802	-0.641439
C	-2.438723	1.913888	0.509411
C	-1.429729	2.981229	0.091274
C	-1.891465	3.959644	-0.991323
C	-2.989254	-1.180111	0.660065
C	-5.058529	0.220832	0.406297
C	-3.139311	4.729703	-0.576304
C	-0.760996	4.920558	-1.341767
C	-1.726332	-1.676891	0.044747
C	-0.510644	-1.535542	0.584167
C	0.739285	-2.001209	-0.013398
C	0.654895	-2.699736	-1.333228
C	1.871851	-1.758235	0.681876
C	3.245457	-2.108359	0.307507
C	5.489729	-1.948296	1.092013
C	6.143166	-0.876075	0.250316
H	-3.983602	-0.721138	-1.171246
H	-3.459424	1.611647	-1.363834
H	-2.003629	0.667723	-1.183546
H	-1.972845	1.305503	1.290251
H	-3.306161	2.384143	0.981291
H	-1.137085	3.556560	0.977377
H	-0.518112	2.481255	-0.254977
H	-2.131440	3.391080	-1.896927
H	-3.648948	-2.035950	0.843536
H	-2.785993	-0.733325	1.636941
H	-4.905697	0.690576	1.379980
H	-5.604519	0.930226	-0.219196
H	-5.706443	-0.644099	0.562116
H	-3.995733	4.073310	-0.411586
H	-3.431532	5.449836	-1.343487
H	-2.969440	5.287510	0.348857
H	0.130411	4.384485	-1.674669
H	-1.049639	5.604181	-2.142905
H	-0.475030	5.528293	-0.479146
H	-1.836799	-2.173163	-0.915786
H	-0.422724	-1.031079	1.542775
H	0.190039	-2.047581	-2.075188
H	0.019306	-3.583573	-1.251325
H	1.618674	-3.011417	-1.715302
H	1.777727	-1.242772	1.631059
H	5.664832	-2.941390	0.674894
H	5.897668	-1.938117	2.102235
H	5.779511	-0.876404	-0.776862
H	5.982335	0.115295	0.675319
H	7.219215	-1.052986	0.220336

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	1.334636
O1	C18	1.432678
O2	C17	1.211987
C3	C4	1.532296
C3	C9	1.524434
C3	H20	1.096605
C3	C8	1.537754
C4	H21	1.094588
C4	C5	1.525162
C4	H22	1.095803
C5	C6	1.527129
C5	H23	1.094023
C5	H24	1.093736
C6	H25	1.096278
C6	C7	1.530527
C6	H26	1.095860
C7	C10	1.523926
C7	H27	1.095889
C7	C11	1.524509
C8	H28	1.096047
C8	H29	1.093261
C8	C12	1.490093
C9	H30	1.091822
C9	H32	1.091869
C9	H31	1.092056
C10	H33	1.091532
C10	H34	1.092041
C10	H35	1.093585
C11	H38	1.093267
C11	H37	1.092006
C11	H36	1.092156
C12	H39	1.086790
C12	C13	1.337479
C13	H40	1.086804
C13	C14	1.461592
C14	C15	1.495665
C14	C16	1.350980
C15	H41	1.091743
C15	H42	1.091719
C15	H43	1.082587
C16	C17	1.466128
C16	H44	1.084209
C18	H46	1.089526
C18	H45	1.091277
C18	C19	1.511652
C19	H48	1.090554
C19	H49	1.090907
C19	H47	1.089651

Solvation input


CPCM Dielectric	-0.01639262Eh
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	-816.42759352	Eh
Nuclear Repulsion	1421.05967326	Eh
Electronic Energy	-2237.48726678	Eh
One Electron Energy	-3927.46684037	Eh
Two Electron Energy	1689.97957359	Eh
Potential Energy	-1628.86938891	Eh
Kinetic Energy	812.44179539	Eh
Virial Ratio	2.00490595
Dispersion correction	-0.020335316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.73041	18.82055	-0.90986
y	22.04671	-21.62782	0.41889
z	-3.63179	4.08937	0.45758
μ [Debye]			2.79908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42759352	Eh
Final Single Point Energy	-816.44792883
CPCM Dielectric	-0.01639262	Eh
Nuclear Repulsion	1421.05967326	Eh
Dispersion correction	-0.020335316	Eh

Report data

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