Hydroprene_CONF482_water

Title:	Hydroprene_CONF482_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350560
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_CONF482_water
O	4.380916	-1.308164	0.163862
O	3.401592	-3.028870	1.204324
C	-3.614624	0.067178	-0.238990
C	-3.004753	0.904394	0.886722
C	-2.143707	2.088924	0.454660
C	-2.888009	3.120343	-0.384419
C	-2.069546	4.359772	-0.753240
C	-2.551939	-0.485165	-1.205986
C	-4.484980	-1.043408	0.339648
C	-2.838364	5.221125	-1.748554
C	-1.687670	5.186207	0.470168
C	-1.517319	-1.325113	-0.537146
C	-0.205888	-1.061211	-0.559861
C	0.826132	-1.857387	0.099590
C	0.380211	-3.058099	0.870839
C	2.101140	-1.430256	-0.038745
C	3.314266	-2.031118	0.517673
C	5.680939	-1.741358	0.589652
C	6.244640	-2.823937	-0.302219
H	-4.267037	0.710715	-0.837845
H	-2.407755	0.248542	1.529969
H	-3.819189	1.276407	1.517441
H	-1.266218	1.739092	-0.098507
H	-1.752733	2.561983	1.359221
H	-3.234295	2.649842	-1.310216
H	-3.792950	3.438262	0.148202
H	-1.146385	4.022415	-1.239855
H	-2.072203	0.335131	-1.745255
H	-3.066017	-1.092405	-1.959328
H	-3.917489	-1.714615	0.987738
H	-5.295573	-0.627118	0.940334
H	-4.937449	-1.648526	-0.448211
H	-2.265450	6.102027	-2.044541
H	-3.778978	5.572101	-1.316181
H	-3.081259	4.665557	-2.656399
H	-1.075157	4.626978	1.178268
H	-1.119387	6.073239	0.183655
H	-2.579950	5.526577	1.002548
H	-1.878937	-2.197365	-0.001006
H	0.139936	-0.185310	-1.102246
H	-0.321570	-2.759953	1.651819
H	1.194064	-3.599242	1.335880
H	-0.156606	-3.747064	0.216411
H	2.268226	-0.536457	-0.628903
H	5.653048	-2.060222	1.632463
H	6.298305	-0.846289	0.535388
H	6.292756	-2.498224	-1.341239
H	7.260532	-3.054041	0.020033
H	5.665843	-3.745404	-0.253681

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	1.434926
O1	C17	1.336259
O2	C17	1.214341
C3	H20	1.094719
C3	C8	1.539306
C3	C4	1.529739
C3	C9	1.525039
C4	H22	1.095220
C4	H21	1.095589
C4	C5	1.526823
C5	H24	1.093104
C5	C6	1.523766
C5	H23	1.094698
C6	C7	1.530390
C6	H26	1.097122
C6	H25	1.094708
C7	C11	1.524976
C7	C10	1.524356
C7	H27	1.096736
C8	H29	1.095692
C8	H28	1.092631
C8	C12	1.491073
C9	H30	1.092056
C9	H31	1.091413
C9	H32	1.091612
C10	H35	1.091713
C10	H33	1.091708
C10	H34	1.093108
C11	H37	1.091724
C11	H36	1.090557
C11	H38	1.093364
C12	C13	1.337913
C12	H39	1.085835
C13	H40	1.086728
C13	C14	1.460766
C14	C15	1.495119
C14	C16	1.351748
C15	H42	1.082338
C15	H41	1.091475
C15	H43	1.091385
C16	H44	1.084011
C16	C17	1.463663
C18	H46	1.088684
C18	H45	1.090829
C18	C19	1.511678
C19	H47	1.089939
C19	H48	1.090335
C19	H49	1.089249

Solvation input


CPCM Dielectric	-0.02039981Eh
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	-816.41395790	Eh
Nuclear Repulsion	1412.00337171	Eh
Electronic Energy	-2228.41732961	Eh
One Electron Energy	-3909.30768366	Eh
Two Electron Energy	1680.89035405	Eh
Potential Energy	-1628.86443084	Eh
Kinetic Energy	812.45047294	Eh
Virial Ratio	2.00487843
Dispersion correction	-0.020127438	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.98437	20.22354	-0.76083
y	18.07437	-17.33670	0.73767
z	-2.62017	1.97457	-0.64560
μ [Debye]			3.15410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4139579	Eh
Final Single Point Energy	-816.43408534
CPCM Dielectric	-0.02039981	Eh
Nuclear Repulsion	1412.00337171	Eh
Dispersion correction	-0.020127438	Eh

Report data

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