Hydroprene_CONF353_gas

Title:	Hydroprene_CONF353_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351028
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_CONF353_gas
O	4.063622	-0.794254	0.587597
O	3.488824	-2.358185	-0.904284
C	-3.994251	-0.420822	-0.120219
C	-3.296645	0.622282	-0.998754
C	-2.678778	1.804126	-0.259321
C	-1.916193	2.726055	-1.205047
C	-1.201017	3.910454	-0.546282
C	-3.043068	-1.061359	0.904349
C	-5.225220	0.138671	0.584299
C	-2.173195	4.868333	0.135048
C	-0.107307	3.461591	0.419533
C	-1.812237	-1.628054	0.282567
C	-0.570869	-1.226460	0.567131
C	0.653882	-1.736460	-0.043401
C	0.516276	-2.800472	-1.086555
C	1.816125	-1.201891	0.379553
C	3.172721	-1.544755	-0.072521
C	5.446141	-0.992853	0.300489
C	6.022502	-2.186946	1.033741
H	-4.332396	-1.219977	-0.791107
H	-4.017559	0.994920	-1.734228
H	-2.511375	0.127324	-1.579030
H	-1.995867	1.436888	0.511346
H	-3.457582	2.365749	0.264064
H	-1.174757	2.131518	-1.749717
H	-2.607060	3.109053	-1.964250
H	-0.712267	4.463387	-1.356342
H	-3.586231	-1.860715	1.420797
H	-2.771933	-0.333615	1.674037
H	-5.758976	-0.642609	1.127932
H	-4.959617	0.912750	1.305948
H	-5.923535	0.578483	-0.129264
H	-2.958719	5.194657	-0.549012
H	-1.658477	5.761054	0.493547
H	-2.657507	4.408113	0.998372
H	0.470181	4.313500	0.781637
H	-0.521353	2.959802	1.296255
H	0.589307	2.770072	-0.058092
H	-1.970922	-2.401919	-0.463608
H	-0.440402	-0.447376	1.313498
H	-0.090037	-2.432334	-1.916553
H	-0.003545	-3.666814	-0.673387
H	1.470540	-3.127718	-1.479222
H	1.773805	-0.432883	1.142234
H	5.930908	-0.073965	0.630104
H	5.602414	-1.088909	-0.775535
H	5.585797	-3.121280	0.686241
H	7.097908	-2.236759	0.858983
H	5.863931	-2.105218	2.108924

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	1.425914
O1	C17	1.338922
O2	C17	1.205578
C3	C4	1.531843
C3	H20	1.096851
C3	C9	1.524684
C3	C8	1.537783
C4	H22	1.094693
C4	C5	1.524886
C4	H21	1.095216
C5	H24	1.093567
C5	H23	1.093233
C5	C6	1.525086
C6	H25	1.095384
C6	H26	1.095616
C6	C7	1.532400
C7	C10	1.525409
C7	H27	1.095814
C7	C11	1.526590
C8	C12	1.490873
C8	H28	1.095771
C8	H29	1.093410
C9	H31	1.091110
C9	H30	1.091252
C9	H32	1.090986
C10	H34	1.091058
C10	H35	1.091645
C10	H33	1.091546
C11	H38	1.091602
C11	H36	1.091036
C11	H37	1.091727
C12	H39	1.086658
C12	C13	1.335383
C13	C14	1.460433
C13	H40	1.086765
C14	C16	1.347391
C14	C15	1.496405
C15	H43	1.082542
C15	H41	1.091805
C15	H42	1.091545
C16	H44	1.083903
C16	C17	1.470469
C18	H46	1.091547
C18	H45	1.089954
C18	C19	1.515160
C19	H49	1.089882
C19	H48	1.090651
C19	H47	1.088323

Total SCF energy

	Value	Units
Total Energy	-816.41182829	Eh
Nuclear Repulsion	1443.39616235	Eh
Electronic Energy	-2259.80799064	Eh
One Electron Energy	-3971.86690902	Eh
Two Electron Energy	1712.05891838	Eh
Potential Energy	-1628.89498345	Eh
Kinetic Energy	812.48315516	Eh
Virial Ratio	2.00483539
Dispersion correction	-0.020926176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.41133	17.89942	-0.51191
y	15.40162	-15.06852	0.33310
z	1.34202	-1.04458	0.29743
μ [Debye]			1.72669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41182829	Eh
Final Single Point Energy	-816.43275447
Nuclear Repulsion	1443.39616235	Eh
Dispersion correction	-0.020926176	Eh

Report data

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