Hydroprene_CONF70_gas

Title:	Hydroprene_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350957
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_CONF70_gas
O	4.020065	-1.510317	1.423278
O	3.694516	-1.404425	-0.787295
C	-4.067051	-0.429063	0.092729
C	-3.655250	1.014833	0.397681
C	-2.534809	1.595059	-0.459811
C	-2.307939	3.075689	-0.177071
C	-1.088571	3.683031	-0.871660
C	-3.064355	-1.477804	0.599573
C	-5.439973	-0.717515	0.694531
C	-1.184949	3.592270	-2.391112
C	-0.896927	5.131036	-0.433236
C	-1.731981	-1.462180	-0.069882
C	-0.557648	-1.466512	0.566127
C	0.754419	-1.450226	-0.075426
C	0.792810	-1.399281	-1.570979
C	1.832620	-1.470499	0.732662
C	3.246839	-1.458460	0.330963
C	5.433943	-1.520845	1.239555
C	5.961341	-2.894982	0.881177
H	-4.148567	-0.538943	-0.996447
H	-3.384999	1.093227	1.457447
H	-4.537697	1.652219	0.272987
H	-2.784097	1.448091	-1.515427
H	-1.602280	1.053862	-0.287545
H	-3.202377	3.644316	-0.459611
H	-2.196519	3.213191	0.904209
H	-0.206402	3.114365	-0.553486
H	-3.509273	-2.467286	0.437137
H	-2.943336	-1.375028	1.682741
H	-5.422997	-0.606209	1.781032
H	-6.193690	-0.031164	0.307396
H	-5.772925	-1.732647	0.472843
H	-2.082048	4.099075	-2.755459
H	-1.222310	2.560530	-2.741453
H	-0.325157	4.063849	-2.869073
H	-1.749388	5.746239	-0.730692
H	-0.796659	5.211213	0.650389
H	-0.003782	5.569826	-0.880524
H	-1.753342	-1.461867	-1.156146
H	-0.557833	-1.467695	1.652603
H	1.801412	-1.386448	-1.963645
H	0.272658	-0.507107	-1.926297
H	0.268767	-2.260297	-1.989970
H	1.665462	-1.505562	1.802840
H	5.838535	-1.196452	2.198217
H	5.725932	-0.787490	0.485426
H	5.605947	-3.220431	-0.094569
H	7.051150	-2.868388	0.846573
H	5.670464	-3.636745	1.624893

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	1.425804
O1	C17	1.339298
O2	C17	1.205751
C3	C4	1.532126
C3	H20	1.097735
C3	C8	1.536928
C3	C9	1.526527
C4	C5	1.525563
C4	H22	1.095683
C4	H21	1.096488
C5	H24	1.091870
C5	C6	1.524361
C5	H23	1.094563
C6	C7	1.529110
C6	H25	1.096898
C6	H26	1.095668
C7	H27	1.096740
C7	C11	1.525012
C7	C10	1.525208
C8	H28	1.097001
C8	H29	1.094743
C8	C12	1.491186
C9	H30	1.092319
C9	H32	1.091098
C9	H31	1.090431
C10	H34	1.090239
C10	H33	1.092880
C10	H35	1.090906
C11	H37	1.091204
C11	H38	1.091014
C11	H36	1.092540
C12	H39	1.086474
C12	C13	1.335509
C13	C14	1.460608
C13	H40	1.086477
C14	C15	1.496913
C14	C16	1.347566
C15	H42	1.092146
C15	H41	1.082418
C15	H43	1.091569
C16	C17	1.470212
C16	H44	1.083721
C18	C19	1.514872
C18	H46	1.091686
C18	H45	1.089935
C19	H49	1.089924
C19	H48	1.090683
C19	H47	1.088256

Total SCF energy

	Value	Units
Total Energy	-816.41198384	Eh
Nuclear Repulsion	1424.71608627	Eh
Electronic Energy	-2241.12807011	Eh
One Electron Energy	-3934.50466806	Eh
Two Electron Energy	1693.37659795	Eh
Potential Energy	-1628.89356310	Eh
Kinetic Energy	812.48157926	Eh
Virial Ratio	2.00483753
Dispersion correction	-0.019915471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.17581	18.59444	-0.58137
y	14.73354	-14.79826	-0.06472
z	-4.02558	4.43159	0.40601
μ [Debye]			1.80990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41198384	Eh
Final Single Point Energy	-816.43189931
Nuclear Repulsion	1424.71608627	Eh
Dispersion correction	-0.019915471	Eh

Report data

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