Hydroprene_CONF736_water

Title:	Hydroprene_CONF736_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350525
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_CONF736_water
O	4.821020	-2.197056	0.907517
O	3.779831	-3.956506	-0.001360
C	-2.518019	0.478999	-0.661499
C	-3.301457	1.750738	-0.322787
C	-2.438373	2.918426	0.142699
C	-3.237454	4.126833	0.624406
C	-4.192796	4.751973	-0.394834
C	-1.974413	-0.188606	0.614340
C	-3.388752	-0.484262	-1.459669
C	-4.936183	5.923368	0.237113
C	-3.467557	5.200586	-1.658229
C	-1.019429	-1.300909	0.339024
C	0.290115	-1.226752	0.601583
C	1.273594	-2.269330	0.320438
C	0.779213	-3.532420	-0.308268
C	2.553386	-1.993261	0.655701
C	3.733872	-2.838754	0.471011
C	6.099216	-2.839288	0.795753
C	6.699852	-2.681769	-0.582582
H	-1.660479	0.764069	-1.283065
H	-4.052030	1.515136	0.441560
H	-3.863387	2.054663	-1.211386
H	-1.764651	3.209960	-0.668912
H	-1.789105	2.600178	0.962907
H	-3.812283	3.835502	1.510338
H	-2.537500	4.899859	0.961579
H	-4.937964	4.001000	-0.680166
H	-2.827146	-0.573541	1.185172
H	-1.481372	0.555090	1.243630
H	-3.739732	-0.019259	-2.382403
H	-2.856100	-1.394423	-1.739601
H	-4.269283	-0.781405	-0.884558
H	-5.480060	5.616908	1.132860
H	-5.659958	6.358959	-0.454382
H	-4.242005	6.715541	0.528919
H	-2.680157	5.921172	-1.421942
H	-3.002828	4.367156	-2.187369
H	-4.155052	5.682033	-2.356405
H	-1.428661	-2.197013	-0.116694
H	0.676131	-0.319658	1.058709
H	0.280417	-3.311250	-1.253479
H	0.032578	-4.002440	0.334509
H	1.562777	-4.254609	-0.499416
H	2.753851	-1.029004	1.108600
H	6.024180	-3.889881	1.078970
H	6.720312	-2.341754	1.538920
H	6.788961	-1.631137	-0.858980
H	7.702443	-3.110374	-0.582205
H	6.120674	-3.194713	-1.349487

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	1.335741
O1	C18	1.434830
O2	C17	1.214338
C3	C4	1.531607
C3	C9	1.524179
C3	C8	1.539146
C3	H20	1.096806
C4	H21	1.096857
C4	C5	1.524823
C4	H22	1.094415
C5	H24	1.093422
C5	C6	1.526702
C5	H23	1.094352
C6	C7	1.530467
C6	H26	1.095988
C6	H25	1.095526
C7	H27	1.095742
C7	C10	1.524515
C7	C11	1.524268
C8	H28	1.095983
C8	H29	1.091870
C8	C12	1.491647
C9	H31	1.091088
C9	H30	1.091262
C9	H32	1.092878
C10	H35	1.092965
C10	H33	1.091825
C10	H34	1.091675
C11	H36	1.093195
C11	H37	1.091131
C11	H38	1.091737
C12	C13	1.337663
C12	H39	1.085427
C13	C14	1.460562
C13	H40	1.086643
C14	C16	1.351474
C14	C15	1.495018
C15	H41	1.091392
C15	H43	1.082620
C15	H42	1.091579
C16	H44	1.084018
C16	C17	1.463734
C18	H45	1.090682
C18	H46	1.088851
C18	C19	1.511748
C19	H49	1.089359
C19	H48	1.090363
C19	H47	1.090029

Solvation input


CPCM Dielectric	-0.02046346Eh
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	-816.41383657	Eh
Nuclear Repulsion	1364.60195495	Eh
Electronic Energy	-2181.01579152	Eh
One Electron Energy	-3814.45799079	Eh
Two Electron Energy	1633.44219927	Eh
Potential Energy	-1628.86290654	Eh
Kinetic Energy	812.44906997	Eh
Virial Ratio	2.00488002
Dispersion correction	-0.018979867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.86852	25.16395	-0.70456
y	24.61883	-23.63396	0.98488
z	-6.46681	6.62107	0.15426
μ [Debye]			3.10285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41383657	Eh
Final Single Point Energy	-816.43281644
CPCM Dielectric	-0.02046346	Eh
Nuclear Repulsion	1364.60195495	Eh
Dispersion correction	-0.018979867	Eh

Report data

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