Hydroprene_CONF118_water

Title:	Hydroprene_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350696
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_CONF118_water
O	3.491485	-0.661177	0.957547
O	3.160728	-1.390321	-1.126028
C	-4.206420	-0.228924	0.218986
C	-3.319141	0.952230	0.635768
C	-2.385822	1.470466	-0.459117
C	-1.207538	2.249243	0.110660
C	-0.297345	2.910542	-0.924974
C	-3.518603	-1.577813	0.511712
C	-5.551945	-0.192781	0.933016
C	0.795240	3.713872	-0.229258
C	0.322929	1.897777	-1.881925
C	-2.213043	-1.740795	-0.184807
C	-1.022396	-1.642333	0.416871
C	0.263481	-1.659309	-0.273388
C	0.263445	-2.023851	-1.723597
C	1.343872	-1.287259	0.449250
C	2.720904	-1.139354	-0.021291
C	4.881624	-0.442016	0.675959
C	5.507355	0.186904	1.894889
H	-4.392749	-0.165147	-0.859569
H	-2.729194	0.656739	1.511538
H	-3.947138	1.781083	0.976286
H	-2.954705	2.104650	-1.147478
H	-2.017002	0.636853	-1.059826
H	-1.585975	3.021939	0.789411
H	-0.606160	1.572454	0.731745
H	-0.907071	3.605784	-1.514759
H	-4.191654	-2.383920	0.203392
H	-3.380534	-1.667902	1.593423
H	-6.180506	-1.039009	0.649593
H	-5.421962	-0.226990	2.017375
H	-6.099548	0.720833	0.696335
H	1.440495	3.061537	0.364876
H	0.375378	4.463796	0.444152
H	1.429562	4.235029	-0.948700
H	0.983982	2.389957	-2.598063
H	0.921338	1.160541	-1.338807
H	-0.428543	1.355619	-2.457232
H	-2.264270	-1.894007	-1.258747
H	-0.991033	-1.463309	1.488051
H	-0.300782	-2.943289	-1.882841
H	1.256695	-2.159162	-2.131877
H	-0.236225	-1.244596	-2.304008
H	1.188342	-1.032975	1.491463
H	4.986696	0.212131	-0.191802
H	5.362142	-1.394070	0.440154
H	5.055346	1.151455	2.126449
H	5.425362	-0.456279	2.771213
H	6.567052	0.354099	1.703853

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	1.435204
O1	C17	1.334381
O2	C17	1.215267
C3	C8	1.542168
C3	H20	1.096388
C3	C9	1.523674
C3	C4	1.534958
C4	H21	1.096506
C4	H22	1.094226
C4	C5	1.529191
C5	H24	1.091691
C5	C6	1.522988
C5	H23	1.095289
C6	H25	1.095891
C6	H26	1.097928
C6	C7	1.529152
C7	C10	1.524173
C7	C11	1.525185
C7	H27	1.096802
C8	H29	1.094202
C8	H28	1.094471
C8	C12	1.488687
C9	H31	1.092657
C9	H30	1.091567
C9	H32	1.091136
C10	H34	1.091857
C10	H33	1.093110
C10	H35	1.091589
C11	H37	1.093886
C11	H36	1.091827
C11	H38	1.090699
C12	H39	1.086023
C12	C13	1.337666
C13	H40	1.086490
C13	C14	1.459529
C14	C15	1.495325
C14	C16	1.351988
C15	H41	1.090448
C15	H42	1.082380
C15	H43	1.092605
C16	H44	1.084001
C16	C17	1.462704
C18	C19	1.507604
C18	H46	1.092203
C18	H45	1.091768
C19	H47	1.090088
C19	H49	1.089682
C19	H48	1.090115

Solvation input


CPCM Dielectric	-0.02080028Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.41313307	Eh
Nuclear Repulsion	1498.90321923	Eh
Electronic Energy	-2315.31635230	Eh
One Electron Energy	-4083.29524325	Eh
Two Electron Energy	1767.97889095	Eh
Potential Energy	-1628.86931737	Eh
Kinetic Energy	812.45618430	Eh
Virial Ratio	2.00487035
Dispersion correction	-0.023362639	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81846	11.69492	-1.12355
y	13.58943	-13.25083	0.33860
z	0.34775	0.26443	0.61218
μ [Debye]			3.36420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41313307	Eh
Final Single Point Energy	-816.43649571
CPCM Dielectric	-0.02080028	Eh
Nuclear Repulsion	1498.90321923	Eh
Dispersion correction	-0.023362639	Eh

Report data

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