Hydroprene_CONF718_gas

Title:	Hydroprene_CONF718_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350954
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_CONF718_gas
O	4.216387	-3.481055	0.845538
O	4.717268	-1.307307	0.940388
C	-2.844643	0.259540	0.352548
C	-2.658841	1.703647	0.824280
C	-2.750694	2.783809	-0.250984
C	-4.082200	2.802323	-0.992706
C	-4.239546	3.935612	-2.008813
C	-1.871649	-0.142818	-0.770943
C	-2.743216	-0.698004	1.533897
C	-5.510766	3.734969	-2.827508
C	-4.248209	5.310823	-1.348075
C	-0.432243	0.009142	-0.405648
C	0.405333	-1.010122	-0.197471
C	1.814142	-0.892063	0.172888
C	2.380167	0.486331	0.314369
C	2.497569	-2.037667	0.362048
C	3.911869	-2.181752	0.741096
C	5.552047	-3.812295	1.216655
C	5.658124	-5.318750	1.260551
H	-3.852945	0.162448	-0.064221
H	-1.696231	1.791243	1.339119
H	-3.415440	1.909130	1.588968
H	-1.935120	2.675532	-0.974829
H	-2.583533	3.748978	0.233750
H	-4.217333	1.850864	-1.517623
H	-4.902342	2.859700	-0.266147
H	-3.385175	3.893152	-2.695657
H	-2.079275	0.463125	-1.659191
H	-2.073779	-1.179042	-1.055551
H	-1.756555	-0.657173	1.998292
H	-3.479737	-0.451982	2.300278
H	-2.919907	-1.730683	1.227996
H	-5.628776	4.514069	-3.582108
H	-6.395755	3.761715	-2.187468
H	-5.507674	2.773654	-3.343804
H	-3.320040	5.524632	-0.818115
H	-4.385203	6.101121	-2.087529
H	-5.066341	5.390441	-0.628112
H	-0.069040	1.026816	-0.299951
H	0.024906	-2.021927	-0.308483
H	1.830249	1.041280	1.077119
H	2.265771	1.035420	-0.622068
H	3.428560	0.481753	0.583945
H	1.967807	-2.973758	0.228443
H	5.788956	-3.375467	2.190088
H	6.257452	-3.391693	0.495795
H	5.445417	-5.763203	0.288595
H	6.670220	-5.606060	1.545005
H	4.971903	-5.747553	1.990392

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	1.425284
O1	C17	1.338592
O2	C17	1.205421
C3	C4	1.530522
C3	C9	1.524061
C3	H20	1.095352
C3	C8	1.539754
C4	H22	1.095177
C4	C5	1.526886
C4	H21	1.095149
C5	H23	1.095827
C5	C6	1.524271
C5	H24	1.092914
C6	C7	1.530221
C6	H26	1.097184
C6	H25	1.095022
C7	C11	1.525731
C7	C10	1.525293
C7	H27	1.097045
C8	C12	1.492790
C8	H28	1.095107
C8	H29	1.093443
C9	H32	1.091431
C9	H31	1.091022
C9	H30	1.091251
C10	H33	1.091029
C10	H34	1.092507
C10	H35	1.091191
C11	H36	1.089986
C11	H38	1.092715
C11	H37	1.090931
C12	H39	1.085702
C12	C13	1.335579
C13	C14	1.461454
C13	H40	1.086645
C14	C15	1.496787
C14	C16	1.347317
C15	H41	1.091863
C15	H43	1.082506
C15	H42	1.091558
C16	C17	1.471286
C16	H44	1.083866
C18	C19	1.510823
C18	H45	1.092939
C18	H46	1.092768
C19	H48	1.089862
C19	H49	1.089697
C19	H47	1.089716

Total SCF energy

	Value	Units
Total Energy	-816.41277533	Eh
Nuclear Repulsion	1382.28109817	Eh
Electronic Energy	-2198.69387350	Eh
One Electron Energy	-3849.48154433	Eh
Two Electron Energy	1650.78767083	Eh
Potential Energy	-1628.88735366	Eh
Kinetic Energy	812.47457833	Eh
Virial Ratio	2.00484716
Dispersion correction	-0.019571501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.30766	27.56727	-0.74039
y	16.82226	-17.02230	-0.20004
z	-4.60170	4.45131	-0.15039
μ [Debye]			1.98654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-816.41277533	Eh
Final Single Point Energy	-816.43234683
Nuclear Repulsion	1382.28109817	Eh
Dispersion correction	-0.019571501	Eh

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