Hydroprene_CONF423_gas

Title:	Hydroprene_CONF423_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351007
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_CONF423_gas
O	4.916261	-2.633209	1.111918
O	3.872319	-4.147183	-0.162733
C	-2.103024	0.749478	-0.278464
C	-3.084254	1.771353	0.301037
C	-3.320040	3.000208	-0.570376
C	-4.205143	4.038038	0.110892
C	-4.578155	5.237719	-0.762857
C	-1.810518	-0.333644	0.774996
C	-2.609722	0.145642	-1.583359
C	-5.568280	6.139348	-0.033278
C	-3.353555	6.036606	-1.198918
C	-0.838781	-1.376152	0.326817
C	0.438079	-1.425671	0.715596
C	1.423312	-2.418969	0.291869
C	0.961826	-3.505743	-0.628156
C	2.676932	-2.276537	0.765199
C	3.839671	-3.136400	0.493741
C	6.152185	-3.331958	0.980535
C	6.869434	-2.999940	-0.312232
H	-1.156597	1.263528	-0.485201
H	-2.710458	2.103006	1.276208
H	-4.041906	1.276241	0.502188
H	-3.784272	2.709707	-1.517716
H	-2.352461	3.441477	-0.828546
H	-5.126655	3.548688	0.445515
H	-3.710891	4.398574	1.021120
H	-5.072829	4.854391	-1.663801
H	-2.755449	-0.816544	1.049432
H	-1.435836	0.150408	1.681055
H	-3.539868	-0.406438	-1.424753
H	-2.805872	0.911880	-2.332724
H	-1.884831	-0.542066	-2.019880
H	-5.125615	6.551052	0.876987
H	-6.468968	5.595195	0.256250
H	-5.877255	6.980494	-0.656077
H	-2.663786	5.443483	-1.799487
H	-3.641297	6.901962	-1.798085
H	-2.802044	6.407310	-0.331036
H	-1.213838	-2.122623	-0.365806
H	0.794661	-0.669515	1.410034
H	0.146437	-4.065219	-0.165376
H	1.751244	-4.200796	-0.884773
H	0.567284	-3.074341	-1.550221
H	2.878704	-1.438275	1.421925
H	5.993225	-4.408595	1.067056
H	6.743651	-3.009136	1.837527
H	7.012781	-1.924646	-0.420072
H	7.854210	-3.468562	-0.312268
H	6.324893	-3.368697	-1.179673

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	1.339548
O1	C18	1.425840
O2	C17	1.205697
C3	C4	1.530641
C3	C9	1.524504
C3	H20	1.096682
C3	C8	1.538990
C4	H21	1.095753
C4	H22	1.096675
C4	C5	1.524808
C5	C6	1.524672
C5	H23	1.094237
C5	H24	1.094340
C6	H26	1.096716
C6	C7	1.530297
C6	H25	1.095728
C7	H27	1.096970
C7	C11	1.525783
C7	C10	1.524981
C8	H29	1.093451
C8	C12	1.493975
C8	H28	1.096085
C9	H32	1.090394
C9	H31	1.089561
C9	H30	1.093215
C10	H35	1.091270
C10	H33	1.092719
C10	H34	1.091406
C11	H37	1.091163
C11	H36	1.090073
C11	H38	1.093071
C12	C13	1.335654
C12	H39	1.085179
C13	H40	1.086815
C13	C14	1.461804
C14	C16	1.347550
C14	C15	1.496828
C15	H41	1.091805
C15	H43	1.091776
C15	H42	1.082650
C16	H44	1.083828
C16	C17	1.471399
C18	H45	1.091742
C18	H46	1.090175
C18	C19	1.515232
C19	H49	1.088559
C19	H48	1.090592
C19	H47	1.090154

Total SCF energy

	Value	Units
Total Energy	-816.41351498	Eh
Nuclear Repulsion	1343.76237919	Eh
Electronic Energy	-2160.17589417	Eh
One Electron Energy	-3772.49307975	Eh
Two Electron Energy	1612.31718559	Eh
Potential Energy	-1628.87316281	Eh
Kinetic Energy	812.45964783	Eh
Virial Ratio	2.00486654
Dispersion correction	-0.018345876	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.53858	26.15387	-0.38471
y	27.48649	-26.81919	0.66730
z	-6.55070	6.68151	0.13082
μ [Debye]			1.98587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41351498	Eh
Final Single Point Energy	-816.43186085
Nuclear Repulsion	1343.76237919	Eh
Dispersion correction	-0.018345876	Eh

Report data

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