Hydroprene_CONF381_gas

Title:	Hydroprene_CONF381_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351018
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_CONF381_gas
O	4.376109	-1.839727	1.075607
O	3.810608	-2.555035	-0.963048
C	-3.549595	-0.166418	0.000710
C	-2.766654	1.115837	-0.283861
C	-3.450725	2.061853	-1.265030
C	-2.588295	3.252898	-1.675698
C	-2.145215	4.179982	-0.540967
C	-2.714545	-1.156343	0.827900
C	-4.869473	0.114342	0.711554
C	-1.299416	5.320308	-1.099204
C	-3.329481	4.727320	0.248546
C	-1.486053	-1.630114	0.126794
C	-0.243081	-1.507109	0.598779
C	0.973889	-1.962559	-0.070180
C	0.827235	-2.631517	-1.401233
C	2.139430	-1.749597	0.570788
C	3.490081	-2.103939	0.107870
C	5.747067	-2.120003	0.805625
C	6.536045	-1.797868	2.053425
H	-3.776450	-0.646181	-0.960604
H	-1.779541	0.856039	-0.680048
H	-2.579171	1.626548	0.667947
H	-4.397920	2.420786	-0.854013
H	-3.715776	1.501590	-2.167691
H	-1.697237	2.883170	-2.194502
H	-3.138562	3.847794	-2.413511
H	-1.513492	3.607459	0.147576
H	-3.341045	-2.025740	1.059134
H	-2.451564	-0.702796	1.788843
H	-5.524503	0.754746	0.121578
H	-5.415883	-0.808361	0.913450
H	-4.697694	0.611208	1.669349
H	-0.928564	5.968549	-0.303778
H	-1.881843	5.940993	-1.784430
H	-0.434613	4.945839	-1.649556
H	-4.024535	5.258791	-0.406484
H	-3.889992	3.939285	0.753311
H	-2.999595	5.429989	1.015270
H	-1.650087	-2.105411	-0.836549
H	-0.103863	-1.024436	1.562150
H	0.360892	-1.949627	-2.115086
H	0.169072	-3.497790	-1.313037
H	1.774093	-2.957457	-1.812717
H	2.105501	-1.271681	1.543000
H	6.092050	-1.521449	-0.041514
H	5.868426	-3.169800	0.527495
H	6.208552	-2.401937	2.899162
H	7.592229	-2.005817	1.883585
H	6.442067	-0.747251	2.327033

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	1.338420
O1	C18	1.425121
O2	C17	1.205442
C3	C9	1.525190
C3	C4	1.529103
C3	H20	1.098071
C3	C8	1.536718
C4	H22	1.096318
C4	H21	1.094921
C4	C5	1.524989
C5	H23	1.093136
C5	C6	1.526768
C5	H24	1.094963
C6	H25	1.095372
C6	H26	1.095930
C6	C7	1.530823
C7	C11	1.524925
C7	H27	1.095878
C7	C10	1.525565
C8	H28	1.096277
C8	H29	1.094658
C8	C12	1.491711
C9	H32	1.092591
C9	H31	1.091195
C9	H30	1.089612
C10	H33	1.091078
C10	H35	1.091329
C10	H34	1.092706
C11	H38	1.091070
C11	H36	1.092989
C11	H37	1.090853
C12	H39	1.086667
C12	C13	1.335245
C13	H40	1.086480
C13	C14	1.461491
C14	C15	1.496902
C14	C16	1.347100
C15	H41	1.091804
C15	H42	1.091506
C15	H43	1.082634
C16	H44	1.083859
C16	C17	1.471091
C18	C19	1.511047
C18	H46	1.092775
C18	H45	1.093126
C19	H49	1.089720
C19	H48	1.089777
C19	H47	1.089689

Total SCF energy

	Value	Units
Total Energy	-816.41404425	Eh
Nuclear Repulsion	1390.97607922	Eh
Electronic Energy	-2207.39012347	Eh
One Electron Energy	-3866.94252716	Eh
Two Electron Energy	1659.55240369	Eh
Potential Energy	-1628.88436005	Eh
Kinetic Energy	812.47031580	Eh
Virial Ratio	2.00485400
Dispersion correction	-0.019136700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.04299	21.54029	-0.50269
y	21.28137	-21.04680	0.23457
z	-0.37219	0.85553	0.48334
μ [Debye]			1.87015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41404425	Eh
Final Single Point Energy	-816.43318095
Nuclear Repulsion	1390.97607922	Eh
Dispersion correction	-0.019136700	Eh

Report data

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