Hydroprene_CONF284_gas

Title:	Hydroprene_CONF284_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351054
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_CONF284_gas
O	3.536507	-0.474178	0.849404
O	3.252893	-2.153070	-0.604007
C	-4.108985	-0.407909	-0.474790
C	-3.107409	0.570676	-1.095260
C	-2.447650	1.549883	-0.120867
C	-1.062053	1.977388	-0.591706
C	-0.297738	2.873621	0.382414
C	-3.466531	-1.314989	0.596941
C	-5.325897	0.303907	0.104474
C	1.160551	3.002942	-0.046621
C	-0.940237	4.249534	0.524242
C	-2.166825	-1.895947	0.150449
C	-0.982717	-1.515529	0.637004
C	0.326120	-1.913862	0.128237
C	0.372392	-2.984061	-0.916269
C	1.389819	-1.241244	0.610391
C	2.793528	-1.376956	0.195710
C	4.927549	-0.402712	0.544219
C	5.197128	0.422633	-0.696947
H	-4.455510	-1.058920	-1.286007
H	-3.611187	1.131143	-1.888562
H	-2.327145	-0.007069	-1.598515
H	-2.343378	1.095747	0.868926
H	-3.092582	2.420448	0.023474
H	-0.471739	1.071303	-0.767404
H	-1.136617	2.480462	-1.563395
H	-0.315599	2.387483	1.366516
H	-4.174640	-2.113647	0.839212
H	-3.317813	-0.750492	1.521438
H	-5.045059	0.972200	0.920753
H	-5.830504	0.904146	-0.654081
H	-6.053728	-0.406407	0.500295
H	1.236883	3.448842	-1.041043
H	1.655731	2.030628	-0.080789
H	1.724307	3.635824	0.640721
H	-0.946926	4.774383	-0.434184
H	-1.971159	4.190278	0.874549
H	-0.392611	4.871149	1.234327
H	-2.211707	-2.608749	-0.668277
H	-0.971339	-0.787284	1.443414
H	1.383179	-3.274826	-1.173115
H	-0.123900	-2.640253	-1.826483
H	-0.170207	-3.865831	-0.572106
H	1.210707	-0.481435	1.362639
H	5.348853	-1.404207	0.441513
H	5.379364	0.065445	1.418648
H	4.793165	-0.051239	-1.589825
H	4.769000	1.421244	-0.607316
H	6.273194	0.532264	-0.836277

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	1.339530
O1	C18	1.425918
O2	C17	1.205370
C3	C4	1.531589
C3	C9	1.524173
C3	H20	1.096343
C3	C8	1.544069
C4	C5	1.530872
C4	H21	1.094186
C4	H22	1.093557
C5	H23	1.093985
C5	H24	1.093003
C5	C6	1.524575
C6	H25	1.095596
C6	H26	1.096733
C6	C7	1.528503
C7	C10	1.525582
C7	H27	1.097773
C7	C11	1.525142
C8	H29	1.093375
C8	H28	1.094517
C8	C12	1.492013
C9	H32	1.091310
C9	H30	1.091695
C9	H31	1.091018
C10	H35	1.091238
C10	H33	1.092487
C10	H34	1.091680
C11	H37	1.090425
C11	H36	1.092745
C11	H38	1.091110
C12	H39	1.086468
C12	C13	1.335502
C13	H40	1.086631
C13	C14	1.459646
C14	C15	1.496148
C14	C16	1.347718
C15	H41	1.082684
C15	H42	1.092245
C15	H43	1.091045
C16	C17	1.469958
C16	H44	1.084098
C18	H45	1.091347
C18	H46	1.089924
C18	C19	1.514715
C19	H47	1.088564
C19	H48	1.090207
C19	H49	1.090573

Total SCF energy

	Value	Units
Total Energy	-816.40961837	Eh
Nuclear Repulsion	1495.27718171	Eh
Electronic Energy	-2311.68680008	Eh
One Electron Energy	-4075.60340254	Eh
Two Electron Energy	1763.91660246	Eh
Potential Energy	-1628.89251432	Eh
Kinetic Energy	812.48289596	Eh
Virial Ratio	2.00483299
Dispersion correction	-0.023244019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.18765	13.60368	-0.58397
y	16.95020	-16.57181	0.37839
z	-2.92834	3.07471	0.14636
μ [Debye]			1.80740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.40961837	Eh
Final Single Point Energy	-816.43286239
Nuclear Repulsion	1495.27718171	Eh
Dispersion correction	-0.023244019	Eh

Report data

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