Hydroprene_CONF268_gas

Title:	Hydroprene_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351061
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_CONF268_gas
O	4.227824	-2.680868	1.617832
O	4.099854	-2.280714	-0.579570
C	-3.298023	0.089929	0.110023
C	-2.491591	1.221297	0.749557
C	-2.941853	2.640618	0.409648
C	-2.856294	2.973832	-1.075729
C	-3.198917	4.422778	-1.430509
C	-2.657670	-1.273065	0.416895
C	-4.753073	0.099181	0.563715
C	-2.189699	5.413200	-0.857509
C	-3.297123	4.587615	-2.943710
C	-1.297242	-1.426353	-0.175493
C	-0.190462	-1.710294	0.515400
C	1.150448	-1.858610	-0.046510
C	1.310818	-1.652366	-1.520406
C	2.141899	-2.167768	0.811916
C	3.564648	-2.368072	0.497195
C	5.631931	-2.909241	1.522355
C	6.427463	-1.620137	1.529439
H	-3.280777	0.215691	-0.979291
H	-1.439790	1.115538	0.466045
H	-2.519169	1.090279	1.837533
H	-2.313388	3.330101	0.978962
H	-3.963137	2.815236	0.762605
H	-1.847151	2.747259	-1.441838
H	-3.530267	2.315932	-1.633823
H	-4.182246	4.650540	-1.001011
H	-3.306612	-2.058884	0.013098
H	-2.619926	-1.429875	1.499671
H	-5.258438	1.026950	0.295006
H	-5.315425	-0.718177	0.109487
H	-4.826019	-0.012579	1.648090
H	-1.186488	5.209698	-1.239990
H	-2.141407	5.376642	0.230814
H	-2.443176	6.437733	-1.133792
H	-2.340731	4.365674	-3.423048
H	-4.043535	3.917099	-3.372716
H	-3.571958	5.607026	-3.218549
H	-1.237781	-1.285678	-1.251481
H	-0.274353	-1.846333	1.590059
H	2.336507	-1.760900	-1.849189
H	0.960997	-0.656387	-1.798868
H	0.695639	-2.369044	-2.067955
H	1.887634	-2.290307	1.858320
H	5.862906	-3.499747	0.633974
H	5.874146	-3.510495	2.398604
H	7.493293	-1.850214	1.553504
H	6.235826	-1.025020	0.638521
H	6.197342	-1.018059	2.408345

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	1.425758
O1	C17	1.339205
O2	C17	1.205612
C3	C8	1.536872
C3	H20	1.096685
C3	C9	1.524169
C3	C4	1.529487
C4	C5	1.527333
C4	H22	1.096183
C4	H21	1.094463
C5	C6	1.524696
C5	H24	1.094573
C5	H23	1.092920
C6	C7	1.530589
C6	H26	1.094779
C6	H25	1.097151
C7	C11	1.525317
C7	H27	1.096941
C7	C10	1.525708
C8	H29	1.094723
C8	H28	1.096216
C8	C12	1.491705
C9	H32	1.092557
C9	H30	1.090116
C9	H31	1.091163
C10	H34	1.090007
C10	H35	1.090986
C10	H33	1.092766
C11	H36	1.092570
C11	H38	1.090995
C11	H37	1.091224
C12	C13	1.335259
C12	H39	1.086773
C13	C14	1.461431
C13	H40	1.086479
C14	C16	1.347386
C14	C15	1.496872
C15	H41	1.082551
C15	H42	1.091737
C15	H43	1.091734
C16	C17	1.470845
C16	H44	1.083802
C18	H46	1.089948
C18	H45	1.091452
C18	C19	1.514830
C19	H49	1.089922
C19	H48	1.088404
C19	H47	1.090646

Total SCF energy

	Value	Units
Total Energy	-816.41327454	Eh
Nuclear Repulsion	1387.81441052	Eh
Electronic Energy	-2204.22768506	Eh
One Electron Energy	-3860.64951196	Eh
Two Electron Energy	1656.42182690	Eh
Potential Energy	-1628.88903642	Eh
Kinetic Energy	812.47576187	Eh
Virial Ratio	2.00484631
Dispersion correction	-0.019245285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64411	22.01652	-0.62759
y	23.35072	-23.17578	0.17494
z	-5.13247	5.53057	0.39810
μ [Debye]			1.94071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41327454	Eh
Final Single Point Energy	-816.43251983
Nuclear Repulsion	1387.81441052	Eh
Dispersion correction	-0.019245285	Eh

Report data

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