Hydroprene_CONF693_gas

Title:	Hydroprene_CONF693_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350959
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_CONF693_gas
O	4.388371	-3.212933	-0.175278
O	4.365986	-1.592586	1.361364
C	-2.911527	-0.124042	-0.648618
C	-2.981622	1.201390	0.111776
C	-3.327410	2.412111	-0.748090
C	-3.276149	3.716374	0.039532
C	-3.687593	4.961481	-0.748625
C	-2.441913	-1.275845	0.258355
C	-4.249605	-0.490828	-1.282694
C	-3.767690	6.173092	0.174186
C	-2.744902	5.243844	-1.914329
C	-1.070746	-1.082661	0.817225
C	0.007849	-1.738077	0.380742
C	1.374345	-1.552270	0.863563
C	1.595640	-0.546114	1.949735
C	2.332692	-2.303779	0.287532
C	3.774183	-2.294694	0.580592
C	5.800321	-3.343264	-0.030969
C	6.261842	-4.425659	-0.978682
H	-2.168543	-0.017208	-1.448137
H	-2.017281	1.394096	0.592095
H	-3.711272	1.108673	0.925731
H	-4.326343	2.299864	-1.180038
H	-2.632942	2.454366	-1.592813
H	-3.929852	3.622200	0.913679
H	-2.265066	3.864455	0.437705
H	-4.689602	4.782597	-1.157688
H	-2.471781	-2.207459	-0.313226
H	-3.160721	-1.391807	1.077658
H	-4.191459	-1.449499	-1.800416
H	-5.032918	-0.572296	-0.525299
H	-4.573332	0.249692	-2.013308
H	-4.100313	7.062864	-0.362539
H	-2.791482	6.398742	0.609711
H	-4.463745	6.005058	0.997654
H	-2.726357	4.429844	-2.639114
H	-3.041412	6.146620	-2.450386
H	-1.722195	5.394475	-1.559938
H	-0.964997	-0.349192	1.609708
H	-0.121169	-2.474438	-0.408041
H	1.250634	0.437677	1.625817
H	2.635604	-0.465058	2.239842
H	1.010119	-0.813704	2.831445
H	2.033554	-3.002864	-0.484855
H	6.049965	-3.596018	1.002556
H	6.289736	-2.392412	-0.256360
H	7.340411	-4.554383	-0.890600
H	5.791961	-5.382493	-0.752077
H	6.039172	-4.172415	-2.014839

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	1.425277
O1	C17	1.338555
O2	C17	1.205318
C3	C9	1.525463
C3	C4	1.529667
C3	C8	1.539411
C3	H20	1.096663
C4	H22	1.097045
C4	C5	1.524724
C4	H21	1.094438
C5	H24	1.094362
C5	H23	1.094096
C5	C6	1.524493
C6	H26	1.096703
C6	H25	1.095595
C6	C7	1.529957
C7	H27	1.096975
C7	C11	1.525536
C7	C10	1.525122
C8	H28	1.093390
C8	H29	1.096079
C8	C12	1.493236
C9	H31	1.092641
C9	H30	1.091085
C9	H32	1.089480
C10	H33	1.091057
C10	H34	1.092512
C10	H35	1.091250
C11	H37	1.090999
C11	H36	1.090070
C11	H38	1.092800
C12	C13	1.335460
C12	H39	1.084983
C13	C14	1.461147
C13	H40	1.086762
C14	C15	1.497027
C14	C16	1.347222
C15	H41	1.091694
C15	H42	1.082708
C15	H43	1.091720
C16	C17	1.471007
C16	H44	1.083875
C18	H46	1.092908
C18	H45	1.092877
C18	C19	1.510874
C19	H49	1.089649
C19	H47	1.089789
C19	H48	1.089802

Total SCF energy

	Value	Units
Total Energy	-816.41396737	Eh
Nuclear Repulsion	1359.94931040	Eh
Electronic Energy	-2176.36327777	Eh
One Electron Energy	-3804.84694478	Eh
Two Electron Energy	1628.48366701	Eh
Potential Energy	-1628.88712129	Eh
Kinetic Energy	812.47315392	Eh
Virial Ratio	2.00485039
Dispersion correction	-0.018197395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.02514	24.36182	-0.66332
y	21.27250	-21.44780	-0.17529
z	-6.66979	6.23279	-0.43700
μ [Debye]			2.06761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41396737	Eh
Final Single Point Energy	-816.43216477
Nuclear Repulsion	1359.9493104	Eh
Dispersion correction	-0.018197395	Eh

Report data

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