Hydroprene_CONF135_octanol

Title:	Hydroprene_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350894
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_CONF135_octanol
O	4.058328	-0.804264	0.762705
O	3.535881	-2.364657	-0.750006
C	-4.015594	-0.528828	-0.081903
C	-3.363679	0.545862	-0.958338
C	-2.798054	1.751093	-0.215471
C	-2.138953	2.751355	-1.158808
C	-1.589794	4.008338	-0.480598
C	-3.042801	-1.130950	0.944892
C	-5.268318	-0.021199	0.623302
C	-0.479756	3.687369	0.515138
C	-1.094181	5.003079	-1.524361
C	-1.800460	-1.672597	0.325998
C	-0.565912	-1.265257	0.639854
C	0.670244	-1.766478	0.044743
C	0.549823	-2.816655	-1.012672
C	1.823144	-1.231103	0.501633
C	3.189601	-1.555106	0.082525
C	5.459558	-0.978044	0.518309
C	6.032758	-2.160382	1.266949
H	-4.320009	-1.340326	-0.753472
H	-4.103505	0.889108	-1.689683
H	-2.560517	0.086969	-1.545282
H	-2.069703	1.414412	0.526954
H	-3.591666	2.256745	0.344396
H	-1.324779	2.256138	-1.702478
H	-2.868235	3.052521	-1.919244
H	-2.412992	4.480231	0.070068
H	-3.561698	-1.945919	1.462588
H	-2.790140	-0.391836	1.709908
H	-5.980767	0.400094	-0.088866
H	-5.776095	-0.828557	1.154974
H	-5.037865	0.754101	1.356491
H	0.350021	3.170642	0.024897
H	-0.824660	3.052298	1.332395
H	-0.077986	4.597379	0.965609
H	-1.884111	5.276099	-2.227147
H	-0.735423	5.924615	-1.061425
H	-0.267553	4.585540	-2.105319
H	-1.944036	-2.438257	-0.431833
H	-0.451871	-0.495195	1.398322
H	0.032076	-3.692880	-0.617721
H	1.505236	-3.138426	-1.407896
H	-0.053546	-2.444837	-1.843232
H	1.753512	-0.471745	1.272475
H	5.914418	-0.052277	0.868889
H	5.653514	-1.055326	-0.552957
H	7.113111	-2.185735	1.117274
H	5.849323	-2.078917	2.338839
H	5.628676	-3.109766	0.917212

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	1.432960
O1	C17	1.334577
O2	C17	1.211772
C3	C4	1.532348
C3	H20	1.096450
C3	C9	1.524572
C3	C8	1.537265
C4	H22	1.095516
C4	C5	1.524587
C4	H21	1.095457
C5	C6	1.524737
C5	H24	1.094968
C5	H23	1.093181
C6	C7	1.530213
C6	H26	1.095818
C6	H25	1.097131
C7	H27	1.097074
C7	C11	1.524658
C7	C10	1.525351
C8	C12	1.489907
C8	H28	1.096101
C8	H29	1.093333
C9	H32	1.091680
C9	H31	1.091943
C9	H30	1.091904
C10	H34	1.090955
C10	H33	1.093560
C10	H35	1.091999
C11	H36	1.091988
C11	H38	1.093236
C11	H37	1.091900
C12	H39	1.086811
C12	C13	1.337363
C13	C14	1.460637
C13	H40	1.086865
C14	C16	1.350760
C14	C15	1.495159
C15	H43	1.091848
C15	H41	1.091704
C15	H42	1.082845
C16	H44	1.084283
C16	C17	1.465549
C18	H45	1.089426
C18	H46	1.091422
C18	C19	1.512264
C19	H48	1.090520
C19	H47	1.090967
C19	H49	1.089462

Solvation input


CPCM Dielectric	-0.01641605Eh
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	-816.42883689	Eh
Nuclear Repulsion	1430.41675101	Eh
Electronic Energy	-2246.84558789	Eh
One Electron Energy	-3946.22003167	Eh
Two Electron Energy	1699.37444378	Eh
Potential Energy	-1628.87444073	Eh
Kinetic Energy	812.44560384	Eh
Virial Ratio	2.00490277
Dispersion correction	-0.020205680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.69050	16.75107	-0.93943
y	15.72960	-15.29119	0.43841
z	-0.96340	1.51080	0.54740
μ [Debye]			2.97985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.42883689	Eh
Final Single Point Energy	-816.44904256
CPCM Dielectric	-0.01641605	Eh
Nuclear Repulsion	1430.41675101	Eh
Dispersion correction	-0.020205680	Eh

Report data

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