Hydroprene_CONF406_gas

Title:	Hydroprene_CONF406_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351011
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_CONF406_gas
O	4.073237	-1.681325	1.263114
O	3.606177	-2.638136	-0.704748
C	-3.747717	-0.180417	-0.249947
C	-2.879621	1.021323	-0.636326
C	-2.420542	1.899223	0.523150
C	-1.406908	2.964518	0.111060
C	-1.859989	3.940579	-0.977024
C	-3.007900	-1.187043	0.646025
C	-5.063497	0.238250	0.397826
C	-3.116870	4.705710	-0.578352
C	-0.729401	4.905569	-1.317580
C	-1.741955	-1.687670	0.037266
C	-0.527754	-1.530618	0.570600
C	0.729067	-1.993855	-0.014179
C	0.659347	-2.724409	-1.318892
C	1.857333	-1.726832	0.672393
C	3.235445	-2.079635	0.297469
C	5.466473	-1.924787	1.084964
C	6.129221	-0.863873	0.231046
H	-3.992810	-0.701350	-1.183686
H	-3.442992	1.626608	-1.353363
H	-1.997268	0.663952	-1.177367
H	-1.953322	1.279423	1.293644
H	-3.282117	2.369656	1.005030
H	-1.119746	3.540685	0.997902
H	-0.494166	2.462685	-0.227707
H	-2.085555	3.368150	-1.883721
H	-3.676122	-2.036634	0.826406
H	-2.807089	-0.747648	1.626908
H	-4.904942	0.714329	1.366812
H	-5.606305	0.945200	-0.231657
H	-5.714086	-0.622247	0.561840
H	-3.967851	4.043948	-0.410949
H	-3.407811	5.415382	-1.354370
H	-2.954627	5.273348	0.341316
H	-0.459966	5.516682	-0.453001
H	0.167846	4.371967	-1.635314
H	-1.012392	5.584223	-2.123746
H	-1.847738	-2.198393	-0.916041
H	-0.446610	-1.010401	1.521168
H	0.025761	-3.607645	-1.219162
H	1.632141	-3.037753	-1.675747
H	0.201415	-2.089524	-2.079917
H	1.765887	-1.194501	1.611996
H	5.630036	-2.917942	0.662958
H	5.880307	-1.915217	2.093322
H	5.963272	0.132739	0.639867
H	7.205566	-1.037602	0.203816
H	5.762559	-0.886665	-0.793613

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	1.339036
O1	C18	1.425524
O2	C17	1.205738
C3	C4	1.532011
C3	C9	1.525178
C3	H20	1.096955
C3	C8	1.537332
C4	H21	1.094486
C4	C5	1.525073
C4	H22	1.094982
C5	C6	1.527130
C5	H23	1.093667
C5	H24	1.093539
C6	H25	1.095865
C6	C7	1.530328
C6	H26	1.095307
C7	C10	1.524505
C7	H27	1.095744
C7	C11	1.524931
C8	H28	1.095839
C8	H29	1.093400
C8	C12	1.491252
C9	H30	1.091203
C9	H32	1.091156
C9	H31	1.091177
C10	H33	1.090927
C10	H34	1.091093
C10	H35	1.092852
C11	H36	1.092498
C11	H38	1.091127
C11	H37	1.091209
C12	H39	1.086656
C12	C13	1.335438
C13	H40	1.086641
C13	C14	1.461559
C14	C15	1.496946
C14	C16	1.347467
C15	H43	1.091760
C15	H41	1.091551
C15	H42	1.082524
C16	C17	1.471132
C16	H44	1.083786
C18	H46	1.090017
C18	H45	1.091421
C18	C19	1.514579
C19	H47	1.089912
C19	H48	1.090615
C19	H49	1.088525

Total SCF energy

	Value	Units
Total Energy	-816.41218241	Eh
Nuclear Repulsion	1423.42063304	Eh
Electronic Energy	-2239.83281545	Eh
One Electron Energy	-3931.87571539	Eh
Two Electron Energy	1692.04289994	Eh
Potential Energy	-1628.88900113	Eh
Kinetic Energy	812.47681872	Eh
Virial Ratio	2.00484366
Dispersion correction	-0.020392793	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.58995	19.05053	-0.53942
y	21.82837	-21.51948	0.30889
z	-3.57367	3.86953	0.29585
μ [Debye]			1.74982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41218241	Eh
Final Single Point Energy	-816.4325752
Nuclear Repulsion	1423.42063304	Eh
Dispersion correction	-0.020392793	Eh

Report data

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