Hydroprene_CONF175_water

Title:	Hydroprene_CONF175_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350668
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_CONF175_water
O	3.912348	-1.061085	0.824860
O	3.434880	-1.928629	-1.175876
C	-4.088160	-0.334238	-0.117237
C	-3.365300	0.950644	-0.536521
C	-2.835398	1.811241	0.604553
C	-2.251105	3.144543	0.140489
C	-1.066427	3.064604	-0.825039
C	-3.188582	-1.285986	0.687456
C	-5.376472	-0.055967	0.648262
C	-0.624009	4.467043	-1.225968
C	0.102664	2.284807	-0.234592
C	-1.933827	-1.632432	-0.037085
C	-0.704240	-1.413454	0.441665
C	0.542624	-1.692177	-0.265099
C	0.442819	-2.289610	-1.631760
C	1.684310	-1.357379	0.376202
C	3.059398	-1.493859	-0.105458
C	5.317210	-1.127450	0.540778
C	6.053890	-0.572766	1.733701
H	-4.360594	-0.855575	-1.042222
H	-4.055676	1.549270	-1.141298
H	-2.541416	0.684787	-1.206224
H	-2.085275	1.258245	1.177596
H	-3.643808	2.027075	1.308877
H	-3.047488	3.730587	-0.331671
H	-1.939039	3.716904	1.021543
H	-1.391643	2.548000	-1.734899
H	-3.754500	-2.204726	0.878062
H	-2.954462	-0.855879	1.664956
H	-5.185065	0.415445	1.613820
H	-6.036307	0.605106	0.083307
H	-5.924374	-0.979895	0.842364
H	-0.270442	5.030485	-0.358795
H	-1.442956	5.033471	-1.673807
H	0.190474	4.436685	-1.952246
H	-0.160564	1.248790	-0.017626
H	0.950126	2.263975	-0.922561
H	0.446596	2.740058	0.697977
H	-2.063297	-2.068967	-1.023730
H	-0.603929	-0.970533	1.428862
H	1.404474	-2.498424	-2.082367
H	-0.103412	-1.614981	-2.293769
H	-0.126589	-3.219600	-1.596159
H	1.592869	-0.928105	1.367269
H	5.541489	-0.546924	-0.356435
H	5.607518	-2.163467	0.353375
H	5.792159	0.468638	1.921429
H	5.854284	-1.150613	2.636232
H	7.125601	-0.616726	1.541902

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	C17	1.334282
O1	C18	1.434832
O2	C17	1.214828
C3	C9	1.524195
C3	H20	1.096180
C3	C8	1.537074
C3	C4	1.532725
C4	H22	1.094517
C4	H21	1.095777
C4	C5	1.524294
C5	C6	1.527890
C5	H24	1.093702
C5	H23	1.094014
C6	H25	1.095723
C6	H26	1.096010
C6	C7	1.530391
C7	C10	1.524242
C7	H27	1.095669
C7	C11	1.524298
C8	H28	1.095754
C8	H29	1.093303
C8	C12	1.489763
C9	H30	1.091407
C9	H32	1.091565
C9	H31	1.091592
C10	H35	1.091689
C10	H33	1.092916
C10	H34	1.091822
C11	H36	1.090731
C11	H37	1.091754
C11	H38	1.093265
C12	H39	1.086643
C12	C13	1.337549
C13	H40	1.086646
C13	C14	1.460093
C14	C15	1.494874
C14	C16	1.351593
C15	H42	1.091672
C15	H43	1.091043
C15	H41	1.082326
C16	C17	1.463383
C16	H44	1.083906
C18	H46	1.092122
C18	C19	1.507792
C18	H45	1.091926
C19	H47	1.090077
C19	H49	1.089626
C19	H48	1.090097

Solvation input


CPCM Dielectric	-0.02079239Eh
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	-816.41514781	Eh
Nuclear Repulsion	1462.64399992	Eh
Electronic Energy	-2279.05914773	Eh
One Electron Energy	-4010.69073319	Eh
Two Electron Energy	1731.63158545	Eh
Potential Energy	-1628.87024226	Eh
Kinetic Energy	812.45509445	Eh
Virial Ratio	2.00487418
Dispersion correction	-0.022011040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.15878	15.10447	-1.05431
y	16.08584	-15.81093	0.27490
z	1.01024	-0.35091	0.65932
μ [Debye]			3.23702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41514781	Eh
Final Single Point Energy	-816.43715885
CPCM Dielectric	-0.02079239	Eh
Nuclear Repulsion	1462.64399992	Eh
Dispersion correction	-0.022011040	Eh

Report data

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