Hydroprene_CONF106_water

Title:	Hydroprene_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350704
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_CONF106_water
O	3.656340	-0.916319	0.999274
O	3.252370	-1.329315	-1.156726
C	-4.206759	-0.290836	0.245361
C	-3.416007	0.973336	0.606117
C	-2.515999	1.504785	-0.507551
C	-1.483446	2.494994	0.012910
C	-0.588882	3.120500	-1.057437
C	-3.415075	-1.570126	0.580221
C	-5.544581	-0.329099	0.974130
C	0.310033	4.185580	-0.439594
C	0.253354	2.075469	-1.781525
C	-2.117812	-1.676881	-0.142005
C	-0.916771	-1.570904	0.437842
C	0.357425	-1.576775	-0.274867
C	0.324324	-1.855411	-1.743601
C	1.461907	-1.297880	0.453256
C	2.842573	-1.196252	-0.020537
C	5.059140	-0.783224	0.727278
C	5.751224	-0.447342	2.023839
H	-4.407150	-0.284021	-0.832681
H	-2.814388	0.770554	1.500436
H	-4.109896	1.768206	0.896795
H	-3.135460	1.981896	-1.274485
H	-2.009989	0.675736	-1.005376
H	-1.998367	3.295018	0.556787
H	-0.848256	1.989159	0.751337
H	-1.235365	3.608809	-1.796660
H	-4.034366	-2.435319	0.321291
H	-3.247928	-1.606487	1.660984
H	-6.110931	-1.229926	0.730482
H	-5.403055	-0.311783	2.057570
H	-6.160981	0.531573	0.709989
H	0.981185	3.748800	0.304374
H	-0.273290	4.961486	0.060085
H	0.930359	4.673759	-1.193551
H	0.922679	2.543024	-2.506373
H	0.873578	1.514677	-1.075920
H	-0.359002	1.356111	-2.326797
H	-2.187364	-1.812424	-1.217440
H	-0.865481	-1.420486	1.512594
H	1.307478	-1.947167	-2.186938
H	-0.208035	-1.055780	-2.263690
H	-0.226368	-2.776164	-1.940623
H	1.330609	-1.115383	1.513624
H	5.219808	0.004051	-0.012096
H	5.444776	-1.717390	0.313470
H	5.618317	-1.231978	2.768873
H	6.820143	-0.343524	1.839266
H	5.392935	0.493968	2.440687

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	1.435111
O1	C17	1.334389
O2	C17	1.215140
C3	C8	1.541258
C3	H20	1.096530
C3	C9	1.523921
C3	C4	1.534133
C4	H21	1.096755
C4	H22	1.094438
C4	C5	1.527321
C5	C6	1.522353
C5	H24	1.091420
C5	H23	1.095242
C6	H25	1.095894
C6	H26	1.097547
C6	C7	1.528772
C7	H27	1.096739
C7	C10	1.524524
C7	C11	1.525043
C8	H29	1.094216
C8	H28	1.095046
C8	C12	1.488589
C9	H32	1.091089
C9	H31	1.092782
C9	H30	1.091607
C10	H35	1.091593
C10	H34	1.091776
C10	H33	1.093028
C11	H38	1.090769
C11	H37	1.094095
C11	H36	1.091791
C12	H39	1.086172
C12	C13	1.337891
C13	H40	1.086438
C13	C14	1.459988
C14	C15	1.495297
C14	C16	1.351971
C15	H42	1.092387
C15	H43	1.090810
C15	H41	1.082386
C16	C17	1.463232
C16	H44	1.083939
C18	H45	1.091920
C18	C19	1.507603
C18	H46	1.092071
C19	H49	1.090045
C19	H48	1.089694
C19	H47	1.090135

Solvation input


CPCM Dielectric	-0.02108986Eh
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	-816.41391081	Eh
Nuclear Repulsion	1478.49981669	Eh
Electronic Energy	-2294.91372749	Eh
One Electron Energy	-4042.50010523	Eh
Two Electron Energy	1747.58637773	Eh
Potential Energy	-1628.87082248	Eh
Kinetic Energy	812.45691167	Eh
Virial Ratio	2.00487041
Dispersion correction	-0.022391301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.92400	12.81746	-1.10653
y	13.69595	-13.53696	0.15899
z	0.39935	0.25289	0.65224
μ [Debye]			3.28975

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41391081	Eh
Final Single Point Energy	-816.43630211
CPCM Dielectric	-0.02108986	Eh
Nuclear Repulsion	1478.49981669	Eh
Dispersion correction	-0.022391301	Eh

Report data

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