Hydroprene_CONF486_gas

Title:	Hydroprene_CONF486_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350989
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_CONF486_gas
O	4.309949	-1.547242	-0.300613
O	3.384205	-3.149777	0.956747
C	-3.661617	0.106464	-0.035142
C	-2.946838	0.993451	0.986552
C	-2.057502	2.098539	0.421912
C	-2.784539	3.097153	-0.470882
C	-1.900201	4.220055	-1.018727
C	-2.692380	-0.545954	-1.036023
C	-4.524267	-0.932549	0.675364
C	-2.663549	5.044185	-2.050310
C	-1.358856	5.125010	0.084092
C	-1.628576	-1.379188	-0.401245
C	-0.319378	-1.176126	-0.569377
C	0.755507	-1.961166	0.032566
C	0.369497	-3.096880	0.927892
C	2.017063	-1.594173	-0.265951
C	3.264076	-2.206146	0.216164
C	5.617141	-1.961383	0.087700
C	6.026007	-1.377460	1.424601
H	-4.337727	0.733337	-0.626528
H	-2.337742	0.358801	1.638769
H	-3.704347	1.446938	1.634853
H	-1.219799	1.659968	-0.129576
H	-1.605563	2.622421	1.267930
H	-3.230670	2.568633	-1.320039
H	-3.624124	3.538869	0.080113
H	-1.045863	3.755557	-1.526582
H	-2.229911	0.221744	-1.661975
H	-3.279277	-1.175489	-1.714752
H	-3.932921	-1.578897	1.327030
H	-5.275682	-0.450485	1.302289
H	-5.051169	-1.570986	-0.035900
H	-3.029360	4.422754	-2.869393
H	-2.034108	5.822878	-2.483659
H	-3.528188	5.535443	-1.598009
H	-2.175866	5.579709	0.649545
H	-0.726101	4.587866	0.790410
H	-0.759063	5.935544	-0.332560
H	-1.965481	-2.197448	0.227730
H	-0.004287	-0.355850	-1.208890
H	-0.248183	-2.731685	1.750612
H	1.226487	-3.611272	1.343801
H	-0.232391	-3.821114	0.375706
H	2.156391	-0.749377	-0.930254
H	6.270885	-1.595668	-0.704071
H	5.684646	-3.050570	0.104522
H	7.063044	-1.640248	1.636494
H	5.952344	-0.290030	1.419482
H	5.412560	-1.764656	2.236168

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	1.425149
O1	C17	1.339800
O2	C17	1.205543
C3	C4	1.530201
C3	C9	1.525953
C3	C8	1.538451
C3	H20	1.095368
C4	H22	1.095338
C4	C5	1.526747
C4	H21	1.095064
C5	H24	1.092908
C5	C6	1.524104
C5	H23	1.094637
C6	C7	1.530718
C6	H26	1.097092
C6	H25	1.095187
C7	C10	1.525141
C7	H27	1.097073
C7	C11	1.525847
C8	H28	1.093185
C8	C12	1.492950
C8	H29	1.096100
C9	H30	1.091844
C9	H31	1.090892
C9	H32	1.091386
C10	H33	1.091280
C10	H34	1.091032
C10	H35	1.092479
C11	H37	1.089857
C11	H38	1.091016
C11	H36	1.092700
C12	H39	1.085663
C12	C13	1.335478
C13	H40	1.086790
C13	C14	1.460822
C14	C16	1.347338
C14	C15	1.496816
C15	H41	1.091680
C15	H42	1.082595
C15	H43	1.091647
C16	H44	1.083693
C16	C17	1.470370
C18	H45	1.089968
C18	H46	1.091407
C18	C19	1.515072
C19	H48	1.089934
C19	H47	1.090597
C19	H49	1.088521

Total SCF energy

	Value	Units
Total Energy	-816.41211410	Eh
Nuclear Repulsion	1416.01157505	Eh
Electronic Energy	-2232.42368915	Eh
One Electron Energy	-3917.00283798	Eh
Two Electron Energy	1684.57914883	Eh
Potential Energy	-1628.88734451	Eh
Kinetic Energy	812.47523041	Eh
Virial Ratio	2.00484554
Dispersion correction	-0.020147492	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.26022	19.83023	-0.42999
y	20.68694	-20.13817	0.54878
z	0.69301	-0.95552	-0.26250
μ [Debye]			1.89352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.4121141	Eh
Final Single Point Energy	-816.4322616
Nuclear Repulsion	1416.01157505	Eh
Dispersion correction	-0.020147492	Eh

Report data

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