Hydroprene_CONF799_water

Title:	Hydroprene_CONF799_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350512
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_CONF799_water
O	4.009472	-2.589497	-0.212794
O	3.890033	-0.734715	1.031687
C	-3.561979	-0.299712	-0.585985
C	-3.908414	1.017973	0.121539
C	-3.876867	2.237402	-0.799294
C	-2.472630	2.656556	-1.234970
C	-1.539259	3.120791	-0.114128
C	-2.955790	-1.336175	0.377159
C	-4.788917	-0.878443	-1.279550
C	-0.133558	3.345192	-0.659240
C	-2.055438	4.380303	0.571230
C	-1.594436	-0.935147	0.835765
C	-0.468799	-1.524681	0.417802
C	0.884953	-1.105075	0.769674
C	1.027042	0.080519	1.668659
C	1.897127	-1.827904	0.240780
C	3.335680	-1.622219	0.415558
C	5.443156	-2.585535	-0.156458
C	6.058491	-1.644118	-1.166700
H	-2.805410	-0.102940	-1.353296
H	-3.235304	1.192322	0.964526
H	-4.904757	0.921086	0.564966
H	-4.373384	3.075218	-0.302967
H	-4.474348	2.033548	-1.693471
H	-1.995820	1.825693	-1.765567
H	-2.556891	3.464601	-1.970449
H	-1.475338	2.326961	0.639259
H	-2.902091	-2.306258	-0.123673
H	-3.623269	-1.454668	1.237691
H	-5.245031	-0.153049	-1.955740
H	-4.537436	-1.761794	-1.869026
H	-5.547511	-1.170224	-0.549389
H	-0.129964	4.119624	-1.430730
H	0.271408	2.434749	-1.105533
H	0.554964	3.662305	0.126370
H	-3.028840	4.227656	1.039418
H	-1.370675	4.714318	1.352993
H	-2.159436	5.199250	-0.145663
H	-1.536976	-0.083348	1.506064
H	-0.545561	-2.376526	-0.252490
H	0.513818	-0.102883	2.614358
H	0.548063	0.952801	1.218521
H	2.056281	0.334465	1.886904
H	1.634091	-2.669818	-0.389048
H	5.726233	-3.613489	-0.376959
H	5.782676	-2.359531	0.855378
H	7.142193	-1.762442	-1.143838
H	5.721747	-1.871864	-2.178156
H	5.835363	-0.599695	-0.953361

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	1.335833
O1	C18	1.434796
O2	C17	1.214325
C3	C4	1.535220
C3	H20	1.095391
C3	C9	1.523594
C3	C8	1.539275
C4	H21	1.092750
C4	C5	1.528377
C4	H22	1.094858
C5	H23	1.093071
C5	H24	1.094574
C5	C6	1.528851
C6	H26	1.095886
C6	H25	1.095086
C6	C7	1.530680
C7	H27	1.096286
C7	C11	1.523984
C7	C10	1.524303
C8	H28	1.093059
C8	C12	1.491452
C8	H29	1.095484
C9	H31	1.091345
C9	H30	1.091544
C9	H32	1.092582
C10	H34	1.091825
C10	H33	1.093140
C10	H35	1.091699
C11	H38	1.093355
C11	H36	1.090877
C11	H37	1.091613
C12	H39	1.085433
C12	C13	1.337648
C13	C14	1.460318
C13	H40	1.086657
C14	C15	1.494656
C14	C16	1.351557
C15	H42	1.092209
C15	H43	1.082337
C15	H41	1.091504
C16	C17	1.463656
C16	H44	1.083831
C18	H46	1.090946
C18	H45	1.088780
C18	C19	1.511784
C19	H47	1.090382
C19	H48	1.090095
C19	H49	1.089091

Solvation input


CPCM Dielectric	-0.02074965Eh
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	-816.41211647	Eh
Nuclear Repulsion	1447.99260128	Eh
Electronic Energy	-2264.40471775	Eh
One Electron Energy	-3981.23356265	Eh
Two Electron Energy	1716.82884490	Eh
Potential Energy	-1628.86466546	Eh
Kinetic Energy	812.45254898	Eh
Virial Ratio	2.00487360
Dispersion correction	-0.021738586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.36710	18.27974	-1.08736
y	16.71163	-17.13454	-0.42291
z	-5.25670	4.84860	-0.40811
μ [Debye]			3.14173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41211647	Eh
Final Single Point Energy	-816.43385506
CPCM Dielectric	-0.02074965	Eh
Nuclear Repulsion	1447.99260128	Eh
Dispersion correction	-0.021738586	Eh

Report data

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