Hydroprene_CONF321_water

Title:	Hydroprene_CONF321_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350609
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_CONF321_water
O	4.864776	-3.360505	-0.452035
O	4.330026	-3.131270	1.707982
C	-1.974327	1.025374	-0.138926
C	-3.250061	1.448921	-0.867900
C	-3.791387	2.814398	-0.459128
C	-5.121645	3.126828	-1.136365
C	-5.751551	4.477066	-0.777307
C	-1.631152	-0.429874	-0.493699
C	-0.801246	1.948548	-0.445387
C	-6.107718	4.573812	0.702452
C	-4.881374	5.654638	-1.203302
C	-0.516272	-0.973446	0.330203
C	0.631970	-1.453444	-0.159036
C	1.733887	-1.974129	0.646466
C	1.570493	-1.947402	2.132425
C	2.813532	-2.432847	-0.024737
C	4.044918	-2.991505	0.535519
C	6.149656	-3.905689	-0.121022
C	7.167055	-2.828747	0.179089
H	-2.173261	1.066249	0.939336
H	-4.024211	0.696330	-0.682240
H	-3.066965	1.434804	-1.948901
H	-3.062291	3.591513	-0.702725
H	-3.909937	2.835805	0.629007
H	-4.983227	3.083936	-2.222349
H	-5.836855	2.333325	-0.893311
H	-6.687656	4.541578	-1.343052
H	-1.393237	-0.507440	-1.558910
H	-2.521720	-1.044533	-0.320412
H	-0.585847	1.960267	-1.517152
H	-1.000050	2.975094	-0.136612
H	0.107366	1.630450	0.068370
H	-6.665485	5.488452	0.912222
H	-5.217523	4.587703	1.334476
H	-6.725782	3.732081	1.021637
H	-5.402845	6.601909	-1.053798
H	-3.954672	5.702957	-0.628050
H	-4.611718	5.592101	-2.259560
H	-0.679441	-0.953809	1.404104
H	0.777360	-1.463462	-1.235724
H	0.697071	-2.533255	2.423954
H	1.387667	-0.926197	2.470492
H	2.429046	-2.331975	2.666778
H	2.785874	-2.391497	-1.107362
H	6.443620	-4.467787	-1.006126
H	6.062534	-4.612064	0.705506
H	8.138181	-3.295809	0.346368
H	7.271182	-2.137064	-0.656920
H	6.915932	-2.258267	1.072552

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	1.434473
O1	C17	1.335512
O2	C17	1.214698
C3	C8	1.536678
C3	H20	1.097221
C3	C4	1.529148
C3	C9	1.523905
C4	H22	1.096488
C4	H21	1.095523
C4	C5	1.524682
C5	C6	1.525073
C5	H24	1.094783
C5	H23	1.093082
C6	C7	1.532595
C6	H26	1.095558
C6	H25	1.095610
C7	H27	1.095683
C7	C11	1.524912
C7	C10	1.525091
C8	H29	1.095877
C8	H28	1.094210
C8	C12	1.489041
C9	H31	1.090258
C9	H32	1.091196
C9	H30	1.093259
C10	H34	1.091831
C10	H33	1.091638
C10	H35	1.091968
C11	H36	1.091607
C11	H38	1.091928
C11	H37	1.091800
C12	H39	1.086404
C12	C13	1.337241
C13	H40	1.086506
C13	C14	1.460879
C14	C15	1.495154
C14	C16	1.351506
C15	H42	1.091134
C15	H43	1.081916
C15	H41	1.091366
C16	H44	1.083767
C16	C17	1.463659
C18	C19	1.511612
C18	H45	1.088934
C18	H46	1.090736
C19	H49	1.089397
C19	H47	1.090511
C19	H48	1.090036

Solvation input


CPCM Dielectric	-0.02022921Eh
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	-816.41466859	Eh
Nuclear Repulsion	1348.53959975	Eh
Electronic Energy	-2164.95426834	Eh
One Electron Energy	-3782.42945226	Eh
Two Electron Energy	1617.47518391	Eh
Potential Energy	-1628.87253880	Eh
Kinetic Energy	812.45787021	Eh
Virial Ratio	2.00487016
Dispersion correction	-0.018791789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.60145	26.69257	-0.90888
y	27.15689	-26.65739	0.49950
z	-3.18057	2.41514	-0.76542
μ [Debye]			3.27629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41466859	Eh
Final Single Point Energy	-816.43346038
CPCM Dielectric	-0.02022921	Eh
Nuclear Repulsion	1348.53959975	Eh
Dispersion correction	-0.018791789	Eh

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