Hydroprene_CONF110_water

Title:	Hydroprene_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350701
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_CONF110_water
O	3.531649	-0.718825	0.965493
O	3.175624	-1.362816	-1.141941
C	-4.208244	-0.245315	0.225999
C	-3.340551	0.954217	0.630862
C	-2.417348	1.477497	-0.469574
C	-1.265987	2.302349	0.089925
C	-0.362003	2.957008	-0.955059
C	-3.497482	-1.579935	0.528014
C	-5.553127	-0.225123	0.941977
C	0.689284	3.825269	-0.273484
C	0.308786	1.931621	-1.863124
C	-2.193254	-1.728534	-0.174194
C	-1.000071	-1.623212	0.421543
C	0.282861	-1.638405	-0.274582
C	0.274398	-1.986022	-1.728925
C	1.369378	-1.283754	0.447689
C	2.746636	-1.144934	-0.025851
C	4.925475	-0.520187	0.687199
C	5.572129	0.026706	1.934641
H	-4.397386	-0.193747	-0.852752
H	-2.744888	0.677246	1.508923
H	-3.982162	1.775805	0.963607
H	-3.001142	2.080608	-1.173150
H	-2.021582	0.643051	-1.051704
H	-1.671849	3.083239	0.743020
H	-0.653460	1.659168	0.735140
H	-0.985758	3.607583	-1.580036
H	-4.158977	-2.399584	0.230173
H	-3.352756	-1.658438	1.609728
H	-6.168694	-1.083394	0.666313
H	-5.421208	-0.248466	2.026388
H	-6.115372	0.677816	0.698776
H	0.231679	4.585569	0.362698
H	1.318306	4.339887	-1.002244
H	1.345747	3.220246	0.357284
H	0.964994	2.419074	-2.586908
H	0.922213	1.236264	-1.282713
H	-0.413728	1.342386	-2.429188
H	-2.248721	-1.881477	-1.247979
H	-0.964038	-1.447593	1.493121
H	-0.233696	-1.203502	-2.297399
H	-0.286374	-2.906563	-1.894014
H	1.265261	-2.112053	-2.145873
H	1.221228	-1.046111	1.494884
H	5.041824	0.177218	-0.144745
H	5.381680	-1.469317	0.397716
H	5.143795	0.986867	2.222438
H	5.480355	-0.662344	2.774328
H	6.634327	0.180015	1.745974

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	1.435150
O1	C17	1.334383
O2	C17	1.215385
C3	C8	1.541949
C3	H20	1.096420
C3	C9	1.523727
C3	C4	1.534823
C4	H21	1.096594
C4	H22	1.094254
C4	C5	1.528753
C5	H24	1.091699
C5	C6	1.522843
C5	H23	1.095252
C6	C7	1.528973
C6	H25	1.095923
C6	H26	1.097804
C7	C10	1.524344
C7	C11	1.525109
C7	H27	1.096775
C8	H29	1.094173
C8	H28	1.094582
C8	C12	1.488687
C9	H31	1.092655
C9	H30	1.091578
C9	H32	1.091130
C10	H34	1.091600
C10	H33	1.091873
C10	H35	1.093099
C11	H37	1.093934
C11	H36	1.091825
C11	H38	1.090712
C12	H39	1.086040
C12	C13	1.337790
C13	H40	1.086471
C13	C14	1.459704
C14	C15	1.495334
C14	C16	1.352025
C15	H41	1.092547
C15	H42	1.090466
C15	H43	1.082377
C16	C17	1.462994
C16	H44	1.083993
C18	H45	1.091807
C18	C19	1.507768
C18	H46	1.092141
C19	H47	1.090049
C19	H49	1.089662
C19	H48	1.090086

Solvation input


CPCM Dielectric	-0.02087756Eh
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	-816.41333917	Eh
Nuclear Repulsion	1494.20334977	Eh
Electronic Energy	-2310.61668894	Eh
One Electron Energy	-4073.90546600	Eh
Two Electron Energy	1763.28877706	Eh
Potential Energy	-1628.86792309	Eh
Kinetic Energy	812.45458393	Eh
Virial Ratio	2.00487259
Dispersion correction	-0.023135642	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.04210	11.92579	-1.11632
y	13.54451	-13.25761	0.28690
z	0.39846	0.23053	0.62899
μ [Debye]			3.33751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41333917	Eh
Final Single Point Energy	-816.43647481
CPCM Dielectric	-0.02087756	Eh
Nuclear Repulsion	1494.20334977	Eh
Dispersion correction	-0.023135642	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License