Hydroprene_CONF440_gas

Title:	Hydroprene_CONF440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/351005
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_CONF440_gas
O	4.194121	-3.371606	-0.355466
O	4.169570	-2.004029	1.415615
C	-2.970791	-0.142826	-0.656091
C	-2.950852	1.167766	0.131595
C	-3.197369	2.416162	-0.708145
C	-3.025380	3.699229	0.096061
C	-3.314016	4.987643	-0.675904
C	-2.593769	-1.345044	0.227917
C	-4.323360	-0.397981	-1.313159
C	-3.282180	6.188448	0.263841
C	-2.341282	5.194593	-1.832582
C	-1.227174	-1.245520	0.822961
C	-0.160189	-1.883612	0.335530
C	1.203315	-1.786011	0.850619
C	1.433877	-0.905938	2.039365
C	2.149919	-2.497675	0.208066
C	3.585029	-2.564376	0.522525
C	5.602388	-3.556592	-0.230914
C	6.388864	-2.435604	-0.879076
H	-2.211775	-0.072803	-1.444732
H	-1.978516	1.277954	0.621863
H	-3.692396	1.114275	0.938217
H	-4.205277	2.396843	-1.133407
H	-2.507961	2.408815	-1.558113
H	-3.685462	3.655755	0.969504
H	-2.005105	3.745482	0.495832
H	-4.326263	4.911011	-1.091582
H	-2.662092	-2.256016	-0.372855
H	-3.337821	-1.443325	1.026192
H	-5.121161	-0.433235	-0.567442
H	-4.580459	0.376895	-2.034735
H	-4.329795	-1.349674	-1.846879
H	-3.518702	7.114321	-0.262632
H	-2.293000	6.309368	0.711431
H	-4.000300	6.079006	1.078171
H	-2.547643	6.127582	-2.359248
H	-1.311597	5.244380	-1.469780
H	-2.393091	4.391507	-2.567878
H	-1.113576	-0.595252	1.683945
H	-0.298129	-2.535484	-0.523040
H	1.114990	0.114393	1.817663
H	2.471494	-0.881767	2.347313
H	0.831730	-1.250892	2.882141
H	1.844950	-3.095532	-0.642869
H	5.802703	-4.502351	-0.734387
H	5.881898	-3.667420	0.818292
H	6.238824	-1.489206	-0.362758
H	7.453580	-2.669273	-0.843349
H	6.110876	-2.311143	-1.925571

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	1.425815
O1	C17	1.339209
O2	C17	1.205523
C3	H20	1.096797
C3	C9	1.525216
C3	C4	1.529215
C3	C8	1.539137
C4	C5	1.524607
C4	H22	1.096990
C4	H21	1.094505
C5	C6	1.524004
C5	H23	1.094120
C5	H24	1.094433
C6	H25	1.095674
C6	C7	1.529461
C6	H26	1.096776
C7	H27	1.096952
C7	C11	1.525432
C7	C10	1.525145
C8	H28	1.093373
C8	H29	1.095680
C8	C12	1.493842
C9	H30	1.092622
C9	H31	1.089589
C9	H32	1.091154
C10	H33	1.091035
C10	H34	1.092445
C10	H35	1.091241
C11	H36	1.091068
C11	H38	1.090088
C11	H37	1.092866
C12	C13	1.335368
C12	H39	1.084918
C13	C14	1.460817
C13	H40	1.086787
C14	C15	1.496932
C14	C16	1.347367
C15	H41	1.091749
C15	H42	1.082620
C15	H43	1.091717
C16	C17	1.470671
C16	H44	1.083757
C18	H46	1.091440
C18	H45	1.089987
C18	C19	1.515016
C19	H49	1.089917
C19	H48	1.090641
C19	H47	1.088469

Total SCF energy

	Value	Units
Total Energy	-816.41324413	Eh
Nuclear Repulsion	1370.26052390	Eh
Electronic Energy	-2186.67376803	Eh
One Electron Energy	-3825.50681844	Eh
Two Electron Energy	1638.83305041	Eh
Potential Energy	-1628.89182800	Eh
Kinetic Energy	812.47858387	Eh
Virial Ratio	2.00484279
Dispersion correction	-0.018551500	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.83099	22.20296	-0.62803
y	25.01604	-25.01453	0.00152
z	-6.04628	5.58031	-0.46597
μ [Debye]			1.98774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41324413	Eh
Final Single Point Energy	-816.43179563
Nuclear Repulsion	1370.2605239	Eh
Dispersion correction	-0.018551500	Eh

Report data

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