Hydroprene_CONF826_gas

Title:	Hydroprene_CONF826_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350941
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_CONF826_gas
O	4.202078	-3.424088	0.398976
O	4.397706	-1.227384	0.776793
C	-3.198275	-0.276099	-0.477510
C	-3.347562	1.217860	-0.174868
C	-3.702756	2.067486	-1.390046
C	-3.990645	3.530813	-1.062721
C	-2.874885	4.295302	-0.345827
C	-2.493133	-1.019537	0.670642
C	-4.549185	-0.929577	-0.752359
C	-1.562811	4.264280	-1.121767
C	-3.312233	5.733531	-0.087746
C	-1.049384	-0.669411	0.812850
C	-0.049831	-1.538807	0.644095
C	1.375444	-1.230806	0.742893
C	1.758909	0.186215	1.033958
C	2.234762	-2.252775	0.561961
C	3.704145	-2.197450	0.599157
C	5.620151	-3.574591	0.378151
C	6.218712	-3.214214	-0.966156
H	-2.574561	-0.386177	-1.372791
H	-2.417575	1.599656	0.255547
H	-4.109764	1.347392	0.603372
H	-4.584072	1.655524	-1.888697
H	-2.892376	1.998872	-2.122450
H	-4.229352	4.056958	-1.993967
H	-4.897545	3.583189	-0.450653
H	-2.702714	3.824816	0.628825
H	-2.587080	-2.097770	0.514777
H	-3.021257	-0.796162	1.605691
H	-5.193783	-0.877665	0.128186
H	-5.077684	-0.449630	-1.575894
H	-4.433880	-1.982445	-1.013855
H	-1.689254	4.682906	-2.123158
H	-1.173433	3.251608	-1.236663
H	-0.793573	4.850183	-0.616519
H	-3.484676	6.265319	-1.026423
H	-4.239661	5.772419	0.486009
H	-2.555724	6.287735	0.469698
H	-0.819028	0.362796	1.056305
H	-0.297134	-2.570820	0.410836
H	2.830883	0.330991	1.072040
H	1.334376	0.498754	1.989983
H	1.346465	0.849882	0.271617
H	1.821521	-3.234821	0.363629
H	5.789111	-4.628378	0.599436
H	6.078483	-2.985282	1.174428
H	5.756438	-3.785999	-1.770688
H	6.109120	-2.153396	-1.183825
H	7.284575	-3.445423	-0.963975

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	1.338899
O1	C18	1.426189
O2	C17	1.205657
C3	C4	1.531598
C3	H20	1.096661
C3	C9	1.525626
C3	C8	1.538889
C4	H22	1.096990
C4	H21	1.093573
C4	C5	1.524692
C5	H23	1.093199
C5	H24	1.094458
C5	C6	1.526875
C6	H26	1.095371
C6	H25	1.095915
C6	C7	1.530784
C7	H27	1.095877
C7	C11	1.525248
C7	C10	1.524658
C8	H28	1.093484
C8	H29	1.096872
C8	C12	1.492388
C9	H30	1.092502
C9	H31	1.089895
C9	H32	1.090966
C10	H33	1.092712
C10	H35	1.091002
C10	H34	1.091018
C11	H37	1.091251
C11	H38	1.090959
C11	H36	1.092543
C12	C13	1.335453
C12	H39	1.085258
C13	C14	1.461518
C13	H40	1.086563
C14	C15	1.496567
C14	C16	1.347436
C15	H42	1.091738
C15	H41	1.082376
C15	H43	1.091663
C16	C17	1.470895
C16	H44	1.083752
C18	C19	1.515027
C18	H46	1.091517
C18	H45	1.089946
C19	H48	1.088451
C19	H49	1.090654
C19	H47	1.089911

Total SCF energy

	Value	Units
Total Energy	-816.41217391	Eh
Nuclear Repulsion	1388.33318529	Eh
Electronic Energy	-2204.74535921	Eh
One Electron Energy	-3861.61029607	Eh
Two Electron Energy	1656.86493686	Eh
Potential Energy	-1628.88672340	Eh
Kinetic Energy	812.47454949	Eh
Virial Ratio	2.00484646
Dispersion correction	-0.019279907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.85504	23.17315	-0.68189
y	20.37144	-20.60501	-0.23357
z	-7.19472	7.02788	-0.16684
μ [Debye]			1.88052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41217391	Eh
Final Single Point Energy	-816.43145382
Nuclear Repulsion	1388.33318529	Eh
Dispersion correction	-0.019279907	Eh

Report data

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