Hydroprene_CONF382_water

Title:	Hydroprene_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350586
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_CONF382_water
O	4.375422	-1.900491	1.088586
O	3.826651	-2.510028	-0.987159
C	-3.547525	-0.177322	0.024214
C	-2.778021	1.113512	-0.257278
C	-3.457467	2.044138	-1.256162
C	-2.592222	3.233138	-1.667277
C	-2.184867	4.182650	-0.538304
C	-2.700938	-1.156867	0.851623
C	-4.868398	0.090240	0.735703
C	-1.279968	5.283590	-1.080561
C	-3.395560	4.785799	0.163878
C	-1.477950	-1.617514	0.135249
C	-0.233514	-1.523576	0.615813
C	0.975703	-1.954244	-0.081931
C	0.812990	-2.535855	-1.449730
C	2.143311	-1.791264	0.578219
C	3.492641	-2.112986	0.111156
C	5.762171	-2.148399	0.814856
C	6.542959	-1.813498	2.060618
H	-3.767056	-0.660624	-0.936292
H	-1.783505	0.864936	-0.643823
H	-2.609108	1.632007	0.693440
H	-4.412123	2.400426	-0.860098
H	-3.704828	1.471510	-2.156000
H	-1.685655	2.856411	-2.153746
H	-3.123916	3.813005	-2.430441
H	-1.610095	3.616548	0.203114
H	-3.317890	-2.033749	1.079391
H	-2.434120	-0.702567	1.810816
H	-5.527564	0.730287	0.148598
H	-5.407641	-0.838770	0.930000
H	-4.701351	0.582102	1.697171
H	-0.388738	4.871191	-1.557716
H	-0.946819	5.954847	-0.286778
H	-1.801411	5.889204	-1.826246
H	-4.025953	5.331702	-0.543155
H	-4.017619	4.027211	0.641454
H	-3.090164	5.488187	0.941775
H	-1.647822	-2.050563	-0.846961
H	-0.086118	-1.084167	1.598567
H	1.747694	-2.838732	-1.903916
H	0.331911	-1.812892	-2.110779
H	0.156075	-3.406446	-1.410194
H	2.098693	-1.373680	1.577453
H	6.090155	-1.531955	-0.024766
H	5.902814	-3.195488	0.538547
H	6.235019	-2.427065	2.907345
H	7.600593	-2.003381	1.879868
H	6.435625	-0.763542	2.333559

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	1.435082
O1	C17	1.334101
O2	C17	1.214702
C3	C9	1.523979
C3	C4	1.528930
C3	H20	1.097427
C3	C8	1.536497
C4	H22	1.096008
C4	H21	1.095568
C4	C5	1.524953
C5	H23	1.093241
C5	C6	1.526888
C5	H24	1.094897
C6	H25	1.095645
C6	H26	1.096067
C6	C7	1.530389
C7	C11	1.524016
C7	H27	1.095689
C7	C10	1.524780
C8	H28	1.096098
C8	H29	1.094364
C8	C12	1.490331
C9	H32	1.092819
C9	H31	1.091602
C9	H30	1.090345
C10	H34	1.091634
C10	H33	1.091806
C10	H35	1.093031
C11	H38	1.091668
C11	H36	1.093298
C11	H37	1.091097
C12	H39	1.086795
C12	C13	1.337306
C13	H40	1.086559
C13	C14	1.461002
C14	C15	1.495199
C14	C16	1.351173
C15	H42	1.091374
C15	H41	1.082447
C15	H43	1.091343
C16	H44	1.083898
C16	C17	1.463675
C18	H46	1.092027
C18	C19	1.507883
C18	H45	1.092036
C19	H47	1.090063
C19	H48	1.089640
C19	H49	1.090149

Solvation input


CPCM Dielectric	-0.02080130Eh
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	-816.41608157	Eh
Nuclear Repulsion	1390.03811522	Eh
Electronic Energy	-2206.45419679	Eh
One Electron Energy	-3865.37786192	Eh
Two Electron Energy	1658.92366513	Eh
Potential Energy	-1628.86504425	Eh
Kinetic Energy	812.44896268	Eh
Virial Ratio	2.00488291
Dispersion correction	-0.019097436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.12985	21.17431	-0.95554
y	21.40630	-21.11803	0.28827
z	-0.45564	1.19424	0.73860
μ [Debye]			3.15601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41608157	Eh
Final Single Point Energy	-816.435179
CPCM Dielectric	-0.0208013	Eh
Nuclear Repulsion	1390.03811522	Eh
Dispersion correction	-0.019097436	Eh

Report data

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