Hydroprene_CONF741_water

Title:	Hydroprene_CONF741_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350523
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_CONF741_water
O	4.243850	-2.589025	-0.483875
O	3.935299	-1.980729	1.642274
C	-3.006485	-0.220021	-0.796855
C	-2.963426	1.008944	0.111025
C	-3.039325	2.339110	-0.630312
C	-2.821556	3.528862	0.296787
C	-2.941938	4.899900	-0.369730
C	-2.757193	-1.520681	-0.011348
C	-4.321577	-0.326533	-1.559277
C	-2.840890	6.005462	0.674664
C	-1.891978	5.106637	-1.456190
C	-1.463039	-1.507711	0.736476
C	-0.300525	-1.897015	0.201488
C	0.997692	-1.835351	0.867494
C	1.022883	-1.347476	2.280499
C	2.070185	-2.211492	0.135919
C	3.474837	-2.234816	0.546989
C	5.661390	-2.674414	-0.278222
C	6.293097	-3.055827	-1.593198
H	-2.192398	-0.127498	-1.526329
H	-2.032640	0.996183	0.688035
H	-3.775903	0.945595	0.844718
H	-4.008232	2.445940	-1.127492
H	-2.286069	2.340054	-1.424420
H	-3.546747	3.471897	1.116192
H	-1.832490	3.447789	0.763833
H	-3.932622	4.962510	-0.836012
H	-2.767886	-2.355501	-0.716856
H	-3.584715	-1.679937	0.686186
H	-5.169459	-0.379432	-0.871957
H	-4.482693	0.528220	-2.216683
H	-4.345304	-1.222371	-2.182530
H	-2.957226	6.993190	0.224696
H	-1.868411	5.984112	1.172868
H	-3.607607	5.902225	1.445074
H	-1.979087	6.098771	-1.903074
H	-0.883346	5.019939	-1.043486
H	-1.980264	4.380170	-2.264820
H	-1.486026	-1.120674	1.749673
H	-0.297055	-2.279428	-0.815903
H	0.387095	-1.976963	2.905474
H	0.612327	-0.337808	2.335605
H	2.014530	-1.332116	2.713872
H	1.892395	-2.529110	-0.885096
H	5.877919	-3.422091	0.487779
H	6.044625	-1.713390	0.070700
H	6.107238	-2.305818	-2.362095
H	7.371776	-3.134665	-1.460500
H	5.931099	-4.019584	-1.951549

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	1.434923
O1	C17	1.333989
O2	C17	1.215004
C3	C9	1.523844
C3	H20	1.097010
C3	C4	1.528547
C3	C8	1.539768
C4	C5	1.524691
C4	H21	1.095201
C4	H22	1.096557
C5	H24	1.094533
C5	H23	1.094249
C5	C6	1.523957
C6	C7	1.529210
C6	H25	1.095706
C6	H26	1.096794
C7	C11	1.524976
C7	C10	1.524217
C7	H27	1.096720
C8	H28	1.093060
C8	H29	1.093942
C8	C12	1.494739
C9	H30	1.092754
C9	H31	1.090295
C9	H32	1.091574
C10	H33	1.091610
C10	H35	1.091808
C10	H34	1.092876
C11	H37	1.093243
C11	H36	1.091615
C11	H38	1.090610
C12	C13	1.337613
C12	H39	1.084848
C13	C14	1.460388
C13	H40	1.086893
C14	C15	1.495072
C14	C16	1.351638
C15	H41	1.091363
C15	H42	1.091340
C15	H43	1.082318
C16	C17	1.463752
C16	H44	1.083957
C18	H45	1.092091
C18	C19	1.507876
C18	H46	1.091871
C19	H47	1.090073
C19	H48	1.089666
C19	H49	1.090085

Solvation input


CPCM Dielectric	-0.02070337Eh
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	-816.41513706	Eh
Nuclear Repulsion	1375.70436690	Eh
Electronic Energy	-2192.11950396	Eh
One Electron Energy	-3836.70857473	Eh
Two Electron Energy	1644.58907077	Eh
Potential Energy	-1628.86886164	Eh
Kinetic Energy	812.45372459	Eh
Virial Ratio	2.00487586
Dispersion correction	-0.018480748	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.44554	20.42277	-1.02278
y	22.11901	-22.07262	0.04639
z	-6.17990	5.33521	-0.84469
μ [Debye]			3.37372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41513706	Eh
Final Single Point Energy	-816.43361781
CPCM Dielectric	-0.02070337	Eh
Nuclear Repulsion	1375.7043669	Eh
Dispersion correction	-0.018480748	Eh

Report data

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