Hydroprene_CONF128_gas

Title:	Hydroprene_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351111
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_CONF128_gas
O	3.870083	-0.882688	0.979399
O	3.411111	-2.482797	-0.513981
C	-4.062591	-0.471156	-0.290063
C	-3.251551	0.601931	-1.023498
C	-2.667920	1.705626	-0.148617
C	-1.803169	2.670447	-0.951394
C	-1.162626	3.796954	-0.138746
C	-3.240835	-1.203371	0.785104
C	-5.346749	0.082674	0.318195
C	-0.174918	3.267831	0.897405
C	-0.474112	4.792359	-1.066896
C	-1.963574	-1.765146	0.259497
C	-0.749167	-1.390746	0.669990
C	0.521016	-1.887418	0.147151
C	0.466852	-2.947275	-0.907930
C	1.645049	-1.341185	0.650954
C	3.032333	-1.659644	0.281294
C	5.269220	-1.043681	0.755541
C	5.744435	-0.325239	-0.490820
H	-4.348885	-1.216011	-1.042437
H	-3.886283	1.050513	-1.794879
H	-2.429878	0.118218	-1.560850
H	-2.069160	1.259589	0.648808
H	-3.468389	2.264569	0.346572
H	-1.010393	2.106612	-1.457659
H	-2.412926	3.110197	-1.748326
H	-1.962089	4.327704	0.392776
H	-3.854533	-2.016781	1.187651
H	-3.038048	-0.532992	1.624843
H	-5.955681	-0.713391	0.749730
H	-5.140526	0.800383	1.114032
H	-5.953429	0.589537	-0.433636
H	0.310221	4.085570	1.432540
H	0.609996	2.675092	0.420655
H	-0.656846	2.636626	1.644471
H	-1.171264	5.209048	-1.795622
H	-0.041357	5.625053	-0.510326
H	0.335301	4.313225	-1.622613
H	-2.060828	-2.507996	-0.527457
H	-0.678868	-0.641256	1.453749
H	-0.078671	-3.816822	-0.536769
H	1.449178	-3.269508	-1.228750
H	-0.077534	-2.579479	-1.780005
H	1.541994	-0.574899	1.410621
H	5.528546	-2.103252	0.711776
H	5.740074	-0.618859	1.642000
H	6.830998	-0.393399	-0.556792
H	5.328476	-0.767357	-1.393975
H	5.478789	0.731498	-0.463631

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	1.426049
O1	C17	1.338968
O2	C17	1.205618
C3	C4	1.532067
C3	C9	1.525047
C3	H20	1.096741
C3	C8	1.538638
C4	C5	1.524528
C4	H21	1.095052
C4	H22	1.094473
C5	H23	1.092405
C5	H24	1.094705
C5	C6	1.524180
C6	H25	1.096680
C6	H26	1.095575
C6	C7	1.529611
C7	H27	1.096974
C7	C10	1.526154
C7	C11	1.525236
C8	H29	1.093477
C8	H28	1.095584
C8	C12	1.491057
C9	H30	1.091210
C9	H32	1.090972
C9	H31	1.091325
C10	H33	1.091067
C10	H35	1.090313
C10	H34	1.093033
C11	H38	1.092493
C11	H37	1.091067
C11	H36	1.091188
C12	H39	1.086545
C12	C13	1.335464
C13	H40	1.086718
C13	C14	1.460619
C14	C16	1.347456
C14	C15	1.496471
C15	H42	1.082462
C15	H43	1.091854
C15	H41	1.091544
C16	C17	1.470585
C16	H44	1.083932
C18	H46	1.089948
C18	H45	1.091722
C18	C19	1.515059
C19	H49	1.089954
C19	H47	1.090696
C19	H48	1.088200

Total SCF energy

	Value	Units
Total Energy	-816.41291544	Eh
Nuclear Repulsion	1448.24438524	Eh
Electronic Energy	-2264.65730068	Eh
One Electron Energy	-3981.54340598	Eh
Two Electron Energy	1716.88610530	Eh
Potential Energy	-1628.89409545	Eh
Kinetic Energy	812.48118001	Eh
Virial Ratio	2.00483917
Dispersion correction	-0.020730551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.02770	15.44294	-0.58475
y	17.90840	-17.49431	0.41409
z	-3.51423	3.72384	0.20960
μ [Debye]			1.89759

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41291544	Eh
Final Single Point Energy	-816.43364599
Nuclear Repulsion	1448.24438524	Eh
Dispersion correction	-0.020730551	Eh

Report data

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