Hydroprene_CONF244_water

Title:	Hydroprene_CONF244_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350635
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_CONF244_water
O	4.100414	-2.481376	1.514819
O	3.935862	-1.988509	-0.660433
C	-3.527500	-0.011426	0.216927
C	-2.796744	1.111070	0.960818
C	-3.031022	2.507869	0.386412
C	-2.279192	2.740391	-0.920090
C	-2.555544	4.082559	-1.597970
C	-2.856370	-1.372806	0.455809
C	-4.995893	-0.071204	0.619207
C	-2.129752	5.264048	-0.733589
C	-1.858956	4.138383	-2.952710
C	-1.502748	-1.450622	-0.161880
C	-0.371952	-1.702256	0.506254
C	0.962704	-1.749613	-0.086180
C	1.076159	-1.456621	-1.548031
C	1.983968	-2.051347	0.746190
C	3.407349	-2.155673	0.420019
C	5.525641	-2.615174	1.415454
C	6.231819	-1.280282	1.479113
H	-3.479728	0.186342	-0.860302
H	-1.718554	0.920710	0.962267
H	-3.104706	1.084871	2.011534
H	-2.715141	3.247364	1.126543
H	-4.101905	2.678570	0.230426
H	-1.201735	2.651823	-0.733686
H	-2.526471	1.942102	-1.627518
H	-3.636314	4.157584	-1.768762
H	-3.487160	-2.150315	0.010471
H	-2.803021	-1.583104	1.528302
H	-5.101138	-0.344031	1.672001
H	-5.492722	0.890145	0.478448
H	-5.541314	-0.809687	0.028910
H	-2.306816	6.211490	-1.246313
H	-1.063058	5.211703	-0.499691
H	-2.672958	5.303091	0.211320
H	-0.774508	4.062542	-2.838832
H	-2.178752	3.320217	-3.600866
H	-2.069149	5.073941	-3.474552
H	-1.469013	-1.264638	-1.231862
H	-0.428290	-1.882141	1.576285
H	2.094323	-1.477808	-1.913752
H	0.655268	-0.473553	-1.765437
H	0.493350	-2.179025	-2.122375
H	1.742491	-2.239717	1.785908
H	5.793533	-3.163615	0.511365
H	5.802003	-3.231434	2.269454
H	7.309025	-1.449286	1.481515
H	5.998526	-0.645714	0.625116
H	5.979095	-0.741042	2.392148

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	1.434938
O1	C17	1.336042
O2	C17	1.214350
C3	H20	1.096274
C3	C8	1.536501
C3	C9	1.523673
C3	C4	1.532115
C4	H21	1.094867
C4	C5	1.528357
C4	H22	1.095231
C5	H23	1.092899
C5	H24	1.095564
C5	C6	1.525209
C6	C7	1.528825
C6	H26	1.094928
C6	H25	1.097043
C7	H27	1.096751
C7	C11	1.524359
C7	C10	1.524588
C8	H28	1.095784
C8	H29	1.094218
C8	C12	1.489929
C9	H31	1.091258
C9	H30	1.092651
C9	H32	1.091463
C10	H33	1.091734
C10	H35	1.090619
C10	H34	1.093291
C11	H37	1.091683
C11	H38	1.091682
C11	H36	1.093045
C12	H39	1.086549
C12	C13	1.337319
C13	C14	1.461002
C13	H40	1.086508
C14	C16	1.351615
C14	C15	1.495234
C15	H41	1.082062
C15	H42	1.091255
C15	H43	1.091515
C16	H44	1.083886
C16	C17	1.463996
C18	H46	1.088792
C18	H45	1.090839
C18	C19	1.511515
C19	H48	1.089226
C19	H47	1.090386
C19	H49	1.090084

Solvation input


CPCM Dielectric	-0.02016092Eh
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	-816.41408692	Eh
Nuclear Repulsion	1403.11675960	Eh
Electronic Energy	-2219.53084652	Eh
One Electron Energy	-3891.59911277	Eh
Two Electron Energy	1672.06826625	Eh
Potential Energy	-1628.86860950	Eh
Kinetic Energy	812.45452258	Eh
Virial Ratio	2.00487358
Dispersion correction	-0.019498107	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.70315	19.58926	-1.11388
y	21.89012	-21.77934	0.11078
z	-4.40063	4.98751	0.58688
μ [Debye]			3.21257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41408692	Eh
Final Single Point Energy	-816.43358503
CPCM Dielectric	-0.02016092	Eh
Nuclear Repulsion	1403.1167596	Eh
Dispersion correction	-0.019498107	Eh

Report data

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