Kinoprene_CONF50_gas

Title:	Kinoprene_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350359
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_CONF50_gas
O	3.420289	-1.078374	1.150596
O	3.076689	-1.987546	-0.864049
C	-4.365892	-0.128200	-0.381462
C	-3.469769	1.060554	-0.741920
C	-2.985202	1.915617	0.426767
C	-1.914213	2.921284	0.001775
C	-0.514279	2.324009	-0.183710
C	-3.640285	-1.182572	0.472780
C	-5.661057	0.301155	0.298889
C	0.363302	3.250314	-1.018074
C	0.153880	2.035263	1.156604
C	-2.348216	-1.615221	-0.132297
C	-1.157676	-1.451956	0.449442
C	0.138037	-1.759904	-0.147614
C	0.151225	-2.362994	-1.516967
C	1.228538	-1.437460	0.575727
C	2.631858	-1.554313	0.165823
C	4.812958	-1.027817	0.886856
C	5.172079	0.124287	0.070042
C	5.480967	1.083095	-0.580301
H	-4.634699	-0.613520	-1.327717
H	-2.605406	0.688453	-1.299710
H	-4.013836	1.704456	-1.440903
H	-3.832875	2.453430	0.859224
H	-2.595316	1.284052	1.230726
H	-1.850936	3.730905	0.736457
H	-2.235294	3.394744	-0.932742
H	-0.607516	1.374393	-0.723989
H	-4.302748	-2.048151	0.583248
H	-3.468829	-0.799473	1.482576
H	-6.324655	-0.550300	0.458473
H	-5.473954	0.754506	1.273808
H	-6.201892	1.030863	-0.305490
H	-0.063682	3.420699	-2.007747
H	1.362672	2.834529	-1.155065
H	0.475001	4.224260	-0.535393
H	-0.451830	1.383167	1.788051
H	1.120725	1.549096	1.019609
H	0.324289	2.961059	1.711766
H	-2.408980	-2.046777	-1.127772
H	-1.129126	-1.011746	1.442224
H	1.150540	-2.592196	-1.864748
H	-0.310316	-1.678999	-2.232049
H	-0.439502	-3.280612	-1.527767
H	1.077246	-1.003842	1.556868
H	5.161449	-1.946088	0.408435
H	5.292581	-0.951333	1.863314
H	5.752477	1.926971	-1.167447

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	1.418324
O1	C17	1.348302
O2	C17	1.202581
C3	C9	1.524689
C3	H21	1.096901
C3	C8	1.538810
C3	C4	1.531699
C4	H23	1.095078
C4	C5	1.527013
C4	H22	1.093943
C5	H25	1.094183
C5	H24	1.093074
C5	C6	1.529380
C6	C7	1.533283
C6	H26	1.095102
C6	H27	1.095710
C7	H28	1.096524
C7	C11	1.525206
C7	C10	1.524583
C8	H30	1.093549
C8	H29	1.095576
C8	C12	1.490888
C9	H32	1.091330
C9	H31	1.091240
C9	H33	1.090986
C10	H36	1.092716
C10	H35	1.091047
C10	H34	1.091237
C11	H37	1.091256
C11	H38	1.090832
C11	H39	1.092860
C12	C13	1.335088
C12	H40	1.086694
C13	H41	1.086377
C13	C14	1.459514
C14	C16	1.347733
C14	C15	1.496335
C15	H42	1.082643
C15	H43	1.091884
C15	H44	1.091374
C16	H45	1.083306
C16	C17	1.466623
C18	H46	1.092499
C18	C19	1.457222
C18	H47	1.090577
C19	C20	1.199029
C20	H48	1.063290

Total SCF energy

	Value	Units
Total Energy	-853.22759082	Eh
Nuclear Repulsion	1561.31583028	Eh
Electronic Energy	-2414.54342111	Eh
One Electron Energy	-4256.78899696	Eh
Two Electron Energy	1842.24557586	Eh
Potential Energy	-1702.41932925	Eh
Kinetic Energy	849.19173842	Eh
Virial Ratio	2.00475258
Dispersion correction	-0.023570294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.33201	28.52934	-0.80267
y	15.40875	-15.25453	0.15421
z	-1.24525	1.51726	0.27202
μ [Debye]			2.18958

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22759082	Eh
Final Single Point Energy	-853.25116112
Nuclear Repulsion	1561.31583028	Eh
Dispersion correction	-0.023570294	Eh

Report data

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