Hydroprene_CONF475_water

Title:	Hydroprene_CONF475_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350564
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_CONF475_water
O	4.376763	-2.390212	1.419038
O	4.128911	-2.175552	-0.789208
C	-3.266743	0.090752	0.173743
C	-2.449896	1.258935	0.728271
C	-2.951624	2.656103	0.370491
C	-2.956943	2.941136	-1.127220
C	-3.348568	4.370871	-1.506727
C	-2.596128	-1.249257	0.515734
C	-4.698892	0.102063	0.692333
C	-2.323079	5.395190	-1.032662
C	-3.542013	4.481898	-3.014756
C	-1.269882	-1.415382	-0.142210
C	-0.123071	-1.652965	0.503481
C	1.183996	-1.802668	-0.131213
C	1.243409	-1.681064	-1.620256
C	2.233092	-2.033076	0.689155
C	3.640337	-2.200569	0.322716
C	5.793416	-2.557914	1.265290
C	6.389584	-2.715311	2.641268
H	-3.299263	0.166263	-0.919244
H	-1.414549	1.169225	0.382868
H	-2.410679	1.162307	1.819401
H	-2.309436	3.378183	0.881884
H	-3.956850	2.817586	0.772254
H	-1.965134	2.722944	-1.542596
H	-3.648340	2.252166	-1.622957
H	-4.307295	4.598077	-1.024685
H	-3.252998	-2.057692	0.175118
H	-2.501300	-1.354443	1.600853
H	-5.232790	1.006501	0.398231
H	-5.264511	-0.747536	0.305493
H	-4.722008	0.046006	1.783531
H	-2.204646	5.396582	0.051444
H	-2.611666	6.406295	-1.326067
H	-1.342552	5.193855	-1.472079
H	-3.848154	5.488101	-3.307056
H	-2.613980	4.254138	-3.545430
H	-4.304429	3.787847	-3.373709
H	-1.272548	-1.322951	-1.224775
H	-0.142215	-1.737599	1.586479
H	0.600226	-2.431259	-2.083661
H	2.241359	-1.797882	-2.022217
H	0.861051	-0.707516	-1.931861
H	2.032538	-2.096181	1.752416
H	6.216129	-1.688083	0.758255
H	5.996354	-3.437862	0.651257
H	6.210838	-1.836674	3.261036
H	5.993720	-3.591260	3.155186
H	7.467796	-2.843027	2.549704

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	1.434806
O1	C17	1.334245
O2	C17	1.214786
C3	C8	1.536980
C3	H20	1.096075
C3	C9	1.523192
C3	C4	1.529507
C4	C5	1.527028
C4	H22	1.096102
C4	H21	1.095123
C5	C6	1.524602
C5	H23	1.093310
C5	H24	1.094518
C6	C7	1.530208
C6	H26	1.094744
C6	H25	1.097192
C7	C11	1.524434
C7	H27	1.096879
C7	C10	1.524990
C8	H29	1.094322
C8	H28	1.095931
C8	C12	1.489771
C9	H32	1.092881
C9	H30	1.090665
C9	H31	1.091507
C10	H33	1.090557
C10	H34	1.091651
C10	H35	1.093186
C11	H37	1.093039
C11	H36	1.091607
C11	H38	1.091711
C12	H39	1.086507
C12	C13	1.337362
C13	C14	1.460709
C13	H40	1.086469
C14	C15	1.495181
C14	C16	1.351552
C15	H43	1.091371
C15	H42	1.082185
C15	H41	1.091431
C16	C17	1.463786
C16	H44	1.083849
C18	H46	1.092030
C18	C19	1.507815
C18	H45	1.091960
C19	H47	1.089984
C19	H49	1.089604
C19	H48	1.090003

Solvation input


CPCM Dielectric	-0.02083584Eh
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	-816.41577431	Eh
Nuclear Repulsion	1381.07962445	Eh
Electronic Energy	-2197.49539876	Eh
One Electron Energy	-3847.45416048	Eh
Two Electron Energy	1649.95876172	Eh
Potential Energy	-1628.86850132	Eh
Kinetic Energy	812.45272701	Eh
Virial Ratio	2.00487788
Dispersion correction	-0.018959406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57276	22.47107	-1.10169
y	21.04877	-20.86771	0.18106
z	-3.12164	3.81545	0.69381
μ [Debye]			3.34117

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41577431	Eh
Final Single Point Energy	-816.43473371
CPCM Dielectric	-0.02083584	Eh
Nuclear Repulsion	1381.07962445	Eh
Dispersion correction	-0.018959406	Eh

Report data

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