Kinoprene_CONF182_gas

Title:	Kinoprene_CONF182_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350448
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_CONF182_gas
O	3.988995	-0.631481	0.623951
O	3.437883	-2.342962	-0.704665
C	-4.111792	-0.516123	-0.034073
C	-3.499928	0.522760	-0.979895
C	-2.999475	1.804115	-0.322144
C	-2.420081	2.781767	-1.338570
C	-1.830828	4.059319	-0.738580
C	-3.115998	-1.013652	1.024531
C	-5.387579	-0.016559	0.636324
C	-1.106656	4.866661	-1.811095
C	-2.890668	4.916576	-0.053312
C	-1.875061	-1.592353	0.435368
C	-0.640105	-1.143582	0.674392
C	0.590020	-1.687936	0.105475
C	0.468001	-2.849173	-0.830230
C	1.745790	-1.098649	0.471341
C	3.101467	-1.463398	0.043304
C	5.361640	-0.879254	0.367947
C	5.889748	-1.957153	1.193856
C	6.351958	-2.822599	1.882949
H	-4.384667	-1.379960	-0.652666
H	-2.670121	0.062446	-1.525637
H	-4.247516	0.780578	-1.737535
H	-3.814054	2.280330	0.229868
H	-2.226364	1.567651	0.416129
H	-3.192416	3.054065	-2.067978
H	-1.638070	2.267619	-1.907945
H	-1.091772	3.764322	0.016512
H	-3.614763	-1.783511	1.624382
H	-2.864157	-0.206253	1.717600
H	-5.192062	0.814286	1.315960
H	-6.113788	0.325857	-0.102264
H	-5.861114	-0.807521	1.220107
H	-0.316787	4.282496	-2.285717
H	-0.647645	5.764333	-1.394049
H	-1.797440	5.185525	-2.595042
H	-2.453598	5.826075	0.361639
H	-3.664318	5.219344	-0.763183
H	-3.382243	4.392524	0.766643
H	-2.020758	-2.431464	-0.239644
H	-0.520246	-0.301105	1.350063
H	-0.165044	-2.582221	-1.678553
H	-0.015211	-3.687104	-0.324318
H	1.424516	-3.185643	-1.209363
H	1.696264	-0.265162	1.161934
H	5.875476	0.052089	0.608208
H	5.535900	-1.100285	-0.687545
H	6.747117	-3.601482	2.489238

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	1.418127
O1	C17	1.347940
O2	C17	1.202608
C3	C4	1.532395
C3	H21	1.096965
C3	C9	1.525329
C3	C8	1.536159
C4	H23	1.095160
C4	H22	1.094670
C4	C5	1.524782
C5	C6	1.524671
C5	H25	1.094835
C5	H24	1.093177
C6	C7	1.529492
C6	H26	1.096669
C6	H27	1.095480
C7	C11	1.525694
C7	H28	1.096992
C7	C10	1.525292
C8	C12	1.490615
C8	H29	1.096025
C8	H30	1.093463
C9	H33	1.091173
C9	H32	1.090936
C9	H31	1.091071
C10	H36	1.092442
C10	H35	1.091070
C10	H34	1.091058
C11	H39	1.090231
C11	H37	1.091056
C11	H38	1.092758
C12	H40	1.086727
C12	C13	1.335531
C13	C14	1.460546
C13	H41	1.086584
C14	C15	1.496297
C14	C16	1.347932
C15	H44	1.082532
C15	H42	1.091632
C15	H43	1.091590
C16	H45	1.083546
C16	C17	1.467691
C18	H47	1.092376
C18	H46	1.090483
C18	C19	1.457014
C19	C20	1.198951
C20	H48	1.063201

Total SCF energy

	Value	Units
Total Energy	-853.23016216	Eh
Nuclear Repulsion	1467.72458539	Eh
Electronic Energy	-2320.95474756	Eh
One Electron Energy	-4069.50111852	Eh
Two Electron Energy	1748.54637096	Eh
Potential Energy	-1702.41907412	Eh
Kinetic Energy	849.18891196	Eh
Virial Ratio	2.00475895
Dispersion correction	-0.019378558	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.12520	37.32766	-0.79755
y	22.77395	-22.41134	0.36260
z	-5.67343	5.90168	0.22825
μ [Debye]			2.30122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23016216	Eh
Final Single Point Energy	-853.24954072
Nuclear Repulsion	1467.72458539	Eh
Dispersion correction	-0.019378558	Eh

Report data

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