Hydroprene_CONF382_octanol

Title:	Hydroprene_CONF382_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350810
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_octanol
O	4.381105	-1.872947	1.077617
O	3.806139	-2.559639	-0.964865
C	-3.557167	-0.185220	0.026323
C	-2.790814	1.111380	-0.238315
C	-3.453278	2.041608	-1.249514
C	-2.574710	3.222958	-1.655577
C	-2.183108	4.183299	-0.529739
C	-2.714175	-1.167981	0.855331
C	-4.888988	0.070752	0.721857
C	-1.253217	5.267212	-1.064801
C	-3.402663	4.807680	0.138184
C	-1.482024	-1.616457	0.145599
C	-0.238977	-1.514094	0.627888
C	0.973276	-1.941494	-0.068334
C	0.815560	-2.508626	-1.443341
C	2.141325	-1.784954	0.591591
C	3.487877	-2.121598	0.119614
C	5.760627	-2.143122	0.798009
C	6.556390	-1.805700	2.033989
H	-3.763868	-0.662835	-0.940207
H	-1.787643	0.868424	-0.605710
H	-2.641901	1.629015	0.716231
H	-4.411629	2.405333	-0.868837
H	-3.691992	1.467063	-2.150847
H	-1.661579	2.835573	-2.121427
H	-3.088356	3.796477	-2.436040
H	-1.630639	3.621322	0.231847
H	-3.328892	-2.050066	1.070080
H	-2.459654	-0.721034	1.821475
H	-5.544060	0.710569	0.129300
H	-5.427651	-0.861727	0.902809
H	-4.740640	0.557789	1.689195
H	-0.356185	4.839272	-1.517423
H	-0.928084	5.943541	-0.271585
H	-1.749022	5.872245	-1.828651
H	-4.020240	5.340613	-0.589991
H	-4.036540	4.063872	0.624080
H	-3.107710	5.526401	0.905642
H	-1.645032	-2.051621	-0.836998
H	-0.095718	-1.077495	1.612745
H	1.756048	-2.785270	-1.903012
H	0.319057	-1.786649	-2.094411
H	0.177757	-3.394362	-1.414710
H	2.102336	-1.365619	1.590696
H	6.091605	-1.542070	-0.052259
H	5.886918	-3.195290	0.532511
H	6.249428	-2.408273	2.889532
H	7.610798	-2.009381	1.846320
H	6.464159	-0.752102	2.299945

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	1.433268
O1	C17	1.333212
O2	C17	1.212133
C3	C9	1.524151
C3	C4	1.529216
C3	H20	1.097735
C3	C8	1.537436
C4	H22	1.096029
C4	H21	1.095609
C4	C5	1.525354
C5	H23	1.093457
C5	C6	1.527206
C5	H24	1.095211
C6	H25	1.095852
C6	H26	1.096302
C6	C7	1.530725
C7	C11	1.524233
C7	H27	1.095926
C7	C10	1.525076
C8	H28	1.096389
C8	H29	1.094521
C8	C12	1.490988
C9	H32	1.093140
C9	H31	1.091979
C9	H30	1.090692
C10	H34	1.091936
C10	H33	1.092092
C10	H35	1.093323
C11	H38	1.092039
C11	H36	1.093461
C11	H37	1.091396
C12	H39	1.086939
C12	C13	1.337253
C13	H40	1.086777
C13	C14	1.461832
C14	C15	1.495713
C14	C16	1.350683
C15	H42	1.091631
C15	H41	1.082750
C15	H43	1.091852
C16	H44	1.084238
C16	C17	1.466047
C18	H46	1.092472
C18	C19	1.508224
C18	H45	1.092596
C19	H47	1.090538
C19	H48	1.090175
C19	H49	1.090554

Solvation input


CPCM Dielectric	-0.01684881Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-816.43001954	Eh
Nuclear Repulsion	1389.97274931	Eh
Electronic Energy	-2206.40276885	Eh
One Electron Energy	-3865.20979662	Eh
Two Electron Energy	1658.80702777	Eh
Potential Energy	-1628.86557729	Eh
Kinetic Energy	812.43555775	Eh
Virial Ratio	2.00491665
Dispersion correction	-0.019080760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.05626	21.20620	-0.85005
y	21.43185	-21.12989	0.30195
z	-0.58627	1.26242	0.67615
μ [Debye]			2.86553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.43001954	Eh
Final Single Point Energy	-816.4491003
CPCM Dielectric	-0.01684881	Eh
Nuclear Repulsion	1389.97274931	Eh
Dispersion correction	-0.019080760	Eh

Report data

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