Kinoprene_CONF116_gas

Title:	Kinoprene_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350481
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Kinoprene_CONF116_gas
O	3.678771	-0.466827	1.309561
O	3.342239	-1.184695	-0.780878
C	-4.377116	-0.413206	0.231629
C	-3.940981	1.050544	0.366520
C	-2.886177	1.529214	-0.626066
C	-2.547491	3.004297	-0.435489
C	-1.353600	3.514520	-1.250303
C	-3.366493	-1.409122	0.828101
C	-5.732210	-0.619654	0.903618
C	-0.036976	2.888671	-0.797188
C	-1.556667	3.334769	-2.751463
C	-2.051955	-1.480253	0.129031
C	-0.866543	-1.286298	0.712855
C	0.426382	-1.317214	0.035024
C	0.440919	-1.681084	-1.416828
C	1.509359	-0.987007	0.766727
C	2.900398	-0.914740	0.304817
C	5.066036	-0.349407	1.039651
C	5.756443	-1.630254	1.109517
C	6.350364	-2.668446	1.189278
H	-4.491436	-0.642430	-0.835614
H	-4.826278	1.686121	0.254255
H	-3.586246	1.222018	1.389905
H	-1.981751	0.930131	-0.521535
H	-3.251940	1.357909	-1.643441
H	-2.343478	3.186896	0.625385
H	-3.429133	3.607934	-0.677139
H	-1.283971	4.590801	-1.056052
H	-3.820963	-2.406474	0.792847
H	-3.216813	-1.179517	1.887896
H	-6.074465	-1.651876	0.815557
H	-5.681568	-0.378929	1.967913
H	-6.494996	0.020668	0.459510
H	0.809636	3.336840	-1.319501
H	-0.001368	1.815069	-0.992432
H	0.124448	3.030055	0.272813
H	-0.754925	3.813845	-3.315381
H	-1.562859	2.280437	-3.034624
H	-2.499846	3.772031	-3.084245
H	-2.096786	-1.704739	-0.933073
H	-0.845070	-1.049308	1.772739
H	1.441071	-1.728043	-1.828420
H	-0.131426	-0.948652	-1.990859
H	-0.040725	-2.648592	-1.566929
H	1.361801	-0.730974	1.809174
H	5.455386	0.319869	1.807565
H	5.242390	0.113708	0.065928
H	6.867725	-3.595347	1.247658

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	1.418148
O1	C17	1.347591
O2	C17	1.202844
C3	C4	1.533288
C3	H21	1.097552
C3	C8	1.539151
C3	C9	1.526588
C4	C5	1.525439
C4	H22	1.095588
C4	H23	1.096612
C5	C6	1.525417
C5	H25	1.094614
C5	H24	1.089869
C6	H27	1.095475
C6	H26	1.095636
C6	C7	1.532849
C7	H28	1.095884
C7	C11	1.525460
C7	C10	1.526597
C8	H29	1.096584
C8	H30	1.094663
C8	C12	1.490560
C9	H32	1.092354
C9	H31	1.091043
C9	H33	1.090453
C10	H36	1.091306
C10	H35	1.091792
C10	H34	1.091063
C11	H38	1.091712
C11	H39	1.091572
C11	H37	1.091012
C12	H40	1.086494
C12	C13	1.335541
C13	H41	1.086269
C13	C14	1.460159
C14	C15	1.496826
C14	C16	1.348060
C15	H43	1.092496
C15	H42	1.082551
C15	H44	1.091138
C16	H45	1.083523
C16	C17	1.467506
C18	H46	1.090512
C18	H47	1.092572
C18	C19	1.456747
C19	C20	1.198727
C20	H48	1.063116

Total SCF energy

	Value	Units
Total Energy	-853.22688935	Eh
Nuclear Repulsion	1511.87372362	Eh
Electronic Energy	-2365.10061297	Eh
One Electron Energy	-4157.89349381	Eh
Two Electron Energy	1792.79288084	Eh
Potential Energy	-1702.41472099	Eh
Kinetic Energy	849.18783164	Eh
Virial Ratio	2.00475638
Dispersion correction	-0.021177599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.68234	33.82619	-0.85615
y	15.67311	-15.44357	0.22954
z	-7.61143	7.93213	0.32070
μ [Debye]			2.39595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22688935	Eh
Final Single Point Energy	-853.24806695
Nuclear Repulsion	1511.87372362	Eh
Dispersion correction	-0.021177599	Eh

Report data

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