Hydroprene_CONF188_water

Title:	Hydroprene_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350661
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_CONF188_water
O	4.261540	-1.997835	1.359320
O	3.802638	-2.647833	-0.730723
C	-3.561243	-0.190096	-0.113956
C	-2.759283	1.105223	-0.240823
C	-3.337419	2.109033	-1.232710
C	-2.404494	3.283254	-1.518398
C	-2.051946	4.161155	-0.315671
C	-2.798924	-1.231202	0.721017
C	-4.939533	0.049338	0.489872
C	-1.052553	5.236947	-0.725361
C	-3.290292	4.793297	0.308533
C	-1.528756	-1.666381	0.074973
C	-0.318153	-1.592428	0.638667
C	0.930754	-2.001154	0.000435
C	0.852154	-2.503578	-1.405630
C	2.056986	-1.884527	0.738439
C	3.425232	-2.220442	0.341470
C	5.661462	-2.251767	1.169259
C	6.363067	-1.108169	0.472378
H	-3.695812	-0.607440	-1.119884
H	-1.737241	0.865878	-0.554154
H	-2.669906	1.559046	0.752770
H	-4.305665	2.478719	-0.884772
H	-3.538679	1.593089	-2.177290
H	-1.477002	2.894192	-1.953069
H	-2.855488	3.917944	-2.289734
H	-1.571165	3.534963	0.444127
H	-3.442808	-2.109302	0.845410
H	-2.604475	-0.837241	1.723187
H	-5.535294	0.736533	-0.111653
H	-5.502789	-0.882061	0.571507
H	-4.857986	0.474894	1.493251
H	-0.759242	5.854768	0.125495
H	-1.477062	5.901100	-1.482566
H	-0.143393	4.800614	-1.143659
H	-3.835031	5.392360	-0.426012
H	-3.982121	4.047129	0.702329
H	-3.022516	5.452650	1.136239
H	-1.632090	-2.061209	-0.932158
H	-0.234177	-1.197166	1.647307
H	0.393716	-1.750005	-2.047944
H	0.211346	-3.385856	-1.454358
H	1.815860	-2.763133	-1.823989
H	1.957505	-1.503297	1.748296
H	5.807999	-3.191685	0.635372
H	6.054677	-2.380180	2.176365
H	6.236118	-0.172748	1.017331
H	7.431073	-1.323243	0.427428
H	6.011653	-0.965119	-0.548697

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	1.336033
O1	C18	1.435405
O2	C17	1.214371
C3	C9	1.523686
C3	C4	1.528753
C3	H20	1.097350
C3	C8	1.536949
C4	H22	1.095979
C4	H21	1.095460
C4	C5	1.525030
C5	C6	1.526683
C5	H23	1.093265
C5	H24	1.094959
C6	H26	1.095986
C6	C7	1.530213
C6	H25	1.095696
C7	H27	1.095701
C7	C11	1.524052
C7	C10	1.524454
C8	C12	1.489993
C8	H28	1.095956
C8	H29	1.094240
C9	H32	1.092940
C9	H31	1.091524
C9	H30	1.090413
C10	H33	1.091646
C10	H35	1.091756
C10	H34	1.093008
C11	H36	1.093240
C11	H38	1.091580
C11	H37	1.091086
C12	C13	1.337453
C12	H39	1.086683
C13	H40	1.086572
C13	C14	1.460878
C14	C15	1.495201
C14	C16	1.351536
C15	H41	1.091148
C15	H42	1.091524
C15	H43	1.082184
C16	C17	1.463735
C16	H44	1.083994
C18	H46	1.088747
C18	H45	1.090850
C18	C19	1.511856
C19	H47	1.090001
C19	H48	1.090373
C19	H49	1.089288

Solvation input


CPCM Dielectric	-0.02010626Eh
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	-816.41501965	Eh
Nuclear Repulsion	1398.30351429	Eh
Electronic Energy	-2214.71853394	Eh
One Electron Energy	-3881.97695234	Eh
Two Electron Energy	1667.25841840	Eh
Potential Energy	-1628.86831447	Eh
Kinetic Energy	812.45329482	Eh
Virial Ratio	2.00487625
Dispersion correction	-0.019393865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.49989	20.52486	-0.97503
y	22.86731	-22.49551	0.37180
z	-3.20876	3.79667	0.58791
μ [Debye]			3.04439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41501965	Eh
Final Single Point Energy	-816.43441352
CPCM Dielectric	-0.02010626	Eh
Nuclear Repulsion	1398.30351429	Eh
Dispersion correction	-0.019393865	Eh

Report data

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