Hydroprene_CONF695_water

Title:	Hydroprene_CONF695_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350532
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_CONF695_water
O	4.393023	-3.226845	-0.164986
O	4.394780	-1.587367	1.350308
C	-2.892311	-0.112464	-0.643899
C	-2.977505	1.212717	0.115163
C	-3.332476	2.416632	-0.750428
C	-3.298732	3.723173	0.034148
C	-3.727441	4.959600	-0.758131
C	-2.420094	-1.261019	0.266516
C	-4.224893	-0.492249	-1.279770
C	-3.818911	6.173452	0.159331
C	-2.789518	5.249098	-1.925007
C	-1.049086	-1.059582	0.818742
C	0.026332	-1.728590	0.387741
C	1.392066	-1.533143	0.868066
C	1.605223	-0.513632	1.940895
C	2.348651	-2.297542	0.296413
C	3.785491	-2.299384	0.577150
C	5.813581	-3.379226	-0.031127
C	6.249752	-4.478091	-0.966818
H	-2.149535	-0.001585	-1.443179
H	-2.018113	1.415896	0.601551
H	-3.711405	1.112188	0.923918
H	-4.328663	2.291775	-1.185445
H	-2.635012	2.465008	-1.592547
H	-3.952534	3.622591	0.907605
H	-2.289249	3.886754	0.430406
H	-4.727664	4.767301	-1.165038
H	-2.449977	-2.194517	-0.301241
H	-3.133489	-1.365625	1.091546
H	-5.009874	-0.575176	-0.523857
H	-4.551870	0.242508	-2.015595
H	-4.156260	-1.453575	-1.792037
H	-4.513158	6.001837	0.984288
H	-4.161402	7.058180	-0.380685
H	-2.844546	6.410833	0.593875
H	-2.763462	4.433306	-2.648389
H	-3.096542	6.147880	-2.463127
H	-1.767496	5.410977	-1.572319
H	-0.940989	-0.311123	1.596925
H	-0.103871	-2.476984	-0.389371
H	2.638632	-0.423007	2.249448
H	1.008068	-0.764773	2.819196
H	1.263484	0.465696	1.601382
H	2.036589	-3.002941	-0.465111
H	6.062176	-3.629624	1.002315
H	6.311400	-2.439520	-0.279476
H	7.327057	-4.614744	-0.876625
H	5.773081	-5.427910	-0.723899
H	6.031516	-4.234240	-2.006568

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	1.434965
O1	C17	1.334183
O2	C17	1.214897
C3	C9	1.524580
C3	C4	1.529555
C3	C8	1.539813
C3	H20	1.096749
C4	H22	1.096722
C4	C5	1.524685
C4	H21	1.094663
C5	H24	1.094514
C5	H23	1.094174
C5	C6	1.524384
C6	H26	1.096738
C6	H25	1.095674
C6	C7	1.529787
C7	H27	1.096813
C7	C11	1.524831
C7	C10	1.524316
C8	H28	1.093005
C8	H29	1.095696
C8	C12	1.491708
C9	H30	1.092921
C9	H32	1.091456
C9	H31	1.090055
C10	H34	1.091632
C10	H35	1.092962
C10	H33	1.091780
C11	H37	1.091625
C11	H36	1.090631
C11	H38	1.093217
C12	C13	1.337856
C12	H39	1.085101
C13	C14	1.460870
C13	H40	1.086715
C14	C15	1.495259
C14	C16	1.351350
C15	H43	1.091393
C15	H41	1.082290
C15	H42	1.091365
C16	C17	1.464010
C16	H44	1.083923
C18	H46	1.092039
C18	H45	1.092017
C18	C19	1.507736
C19	H49	1.090032
C19	H47	1.089677
C19	H48	1.090129

Solvation input


CPCM Dielectric	-0.02079326Eh
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	-816.41602268	Eh
Nuclear Repulsion	1359.06574342	Eh
Electronic Energy	-2175.48176609	Eh
One Electron Energy	-3803.38891663	Eh
Two Electron Energy	1627.90715053	Eh
Potential Energy	-1628.86394792	Eh
Kinetic Energy	812.44792524	Eh
Virial Ratio	2.00488413
Dispersion correction	-0.018196261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.24354	24.11449	-1.12904
y	21.23140	-21.52562	-0.29422
z	-6.69557	6.12057	-0.57501
μ [Debye]			3.30623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41602268	Eh
Final Single Point Energy	-816.43421894
CPCM Dielectric	-0.02079326	Eh
Nuclear Repulsion	1359.06574342	Eh
Dispersion correction	-0.018196261	Eh

Report data

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