Hydroprene_CONF538_gas

Title:	Hydroprene_CONF538_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350983
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_CONF538_gas
O	4.268358	-1.408742	0.227622
O	3.263535	-3.171628	1.159355
C	-3.707815	0.072468	-0.176985
C	-3.090313	0.857748	0.981739
C	-2.183730	2.020696	0.587483
C	-2.869379	3.088399	-0.256975
C	-2.017043	4.329862	-0.525671
C	-2.651602	-0.462539	-1.160708
C	-4.602698	-1.043290	0.354661
C	-0.764093	4.001595	-1.332218
C	-2.840801	5.398462	-1.236171
C	-1.627856	-1.348656	-0.531579
C	-0.316040	-1.097126	-0.528843
C	0.714535	-1.931857	0.084505
C	0.275070	-3.191183	0.763302
C	1.986717	-1.497506	-0.006498
C	3.192652	-2.144109	0.532690
C	5.534415	-1.883890	0.678355
C	6.584849	-0.896091	0.227763
H	-4.346464	0.751384	-0.752412
H	-2.520803	0.168258	1.613500
H	-3.903027	1.237842	1.610031
H	-1.301751	1.635798	0.069972
H	-1.804319	2.484799	1.503441
H	-3.181580	2.668050	-1.220464
H	-3.792840	3.395618	0.247026
H	-1.700764	4.736003	0.442899
H	-2.155668	0.371498	-1.664078
H	-3.172973	-1.022142	-1.945705
H	-4.049701	-1.747894	0.979024
H	-5.407047	-0.636818	0.969272
H	-5.063783	-1.609176	-0.456596
H	-0.186246	4.902118	-1.545573
H	-1.026589	3.546694	-2.290874
H	-0.102846	3.311623	-0.807782
H	-2.260829	6.308426	-1.397519
H	-3.178108	5.046897	-2.214088
H	-3.727276	5.670165	-0.660735
H	-1.998128	-2.248912	-0.050873
H	0.036485	-0.193485	-1.019312
H	-0.247699	-3.835532	0.054000
H	-0.431810	-2.959329	1.562363
H	1.100730	-3.747722	1.188118
H	2.168927	-0.566368	-0.530388
H	5.730135	-2.877420	0.267178
H	5.532183	-1.981787	1.766887
H	7.567804	-1.230976	0.558604
H	6.610730	-0.806451	-0.857885
H	6.410190	0.093626	0.648982

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	1.425421
O1	C17	1.338273
O2	C17	1.205624
C3	H20	1.095407
C3	C8	1.539328
C3	C4	1.529907
C3	C9	1.525903
C4	H22	1.095320
C4	H21	1.094925
C4	C5	1.526361
C5	H24	1.094680
C5	C6	1.524209
C5	H23	1.092635
C6	C7	1.529675
C6	H26	1.095984
C6	H25	1.096574
C7	H27	1.096864
C7	C11	1.524891
C7	C10	1.525831
C8	C12	1.493005
C8	H29	1.095994
C8	H28	1.093138
C9	H30	1.091834
C9	H31	1.090845
C9	H32	1.091313
C10	H35	1.090111
C10	H33	1.091040
C10	H34	1.093097
C11	H37	1.092564
C11	H36	1.091071
C11	H38	1.091232
C12	C13	1.335716
C12	H39	1.085652
C13	H40	1.086923
C13	C14	1.461183
C14	C16	1.347364
C14	C15	1.496595
C15	H43	1.082552
C15	H42	1.091757
C15	H41	1.091596
C16	C17	1.470748
C16	H44	1.083826
C18	H46	1.092928
C18	H45	1.092920
C18	C19	1.510692
C19	H47	1.089864
C19	H49	1.089711
C19	H48	1.089650

Total SCF energy

	Value	Units
Total Energy	-816.41294997	Eh
Nuclear Repulsion	1419.09857874	Eh
Electronic Energy	-2235.51152871	Eh
One Electron Energy	-3923.14551302	Eh
Two Electron Energy	1687.63398431	Eh
Potential Energy	-1628.88652441	Eh
Kinetic Energy	812.47357444	Eh
Virial Ratio	2.00484862
Dispersion correction	-0.020256636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.95062	18.55205	-0.39857
y	19.60512	-18.97746	0.62767
z	-3.63411	3.35366	-0.28044
μ [Debye]			2.01985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41294997	Eh
Final Single Point Energy	-816.43320661
Nuclear Repulsion	1419.09857874	Eh
Dispersion correction	-0.020256636	Eh

Report data

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