Kinoprene_CONF147_gas

Title:	Kinoprene_CONF147_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350461
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_CONF147_gas
O	3.916753	-0.490103	0.555569
O	3.358223	-2.267561	-0.680360
C	-4.206966	-0.538397	0.107527
C	-3.639632	0.446821	-0.919489
C	-3.097067	1.754838	-0.354114
C	-2.546087	2.664764	-1.445423
C	-2.049603	4.028446	-0.961810
C	-3.169404	-0.964114	1.158002
C	-5.461322	-0.008734	0.794097
C	-0.898932	3.904096	0.031979
C	-1.634374	4.892026	-2.148597
C	-1.934274	-1.547043	0.560988
C	-0.702722	-1.061799	0.738594
C	0.521593	-1.612243	0.162945
C	0.395900	-2.818004	-0.714528
C	1.676121	-0.989600	0.473544
C	3.027081	-1.358330	0.033849
C	5.285673	-0.732744	0.275499
C	5.845093	-1.779537	1.120813
C	6.329253	-2.619242	1.826393
H	-4.494118	-1.439672	-0.447848
H	-2.839026	-0.046132	-1.480310
H	-4.421896	0.669429	-1.652956
H	-3.880220	2.287029	0.195872
H	-2.308391	1.537342	0.370587
H	-3.324207	2.822425	-2.200507
H	-1.726616	2.151501	-1.962873
H	-2.883317	4.529433	-0.454710
H	-3.634577	-1.712459	1.809659
H	-2.914561	-0.118761	1.803084
H	-5.249064	0.867843	1.408506
H	-6.220571	0.276198	0.064377
H	-5.901368	-0.763405	1.447908
H	-0.061592	3.356475	-0.407991
H	-1.192899	3.382185	0.942953
H	-0.528087	4.886061	0.329921
H	-0.798417	4.439406	-2.687010
H	-2.453037	5.018460	-2.858720
H	-1.318227	5.886008	-1.828502
H	-2.081626	-2.422370	-0.065810
H	-0.580241	-0.183402	1.366482
H	1.347443	-3.153288	-1.106861
H	-0.267651	-2.603035	-1.554189
H	-0.054671	-3.640775	-0.156185
H	1.629794	-0.125213	1.125432
H	5.794893	0.210909	0.474174
H	5.437454	-0.985130	-0.776573
H	6.749974	-3.376205	2.443598

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	1.418188
O1	C17	1.348157
O2	C17	1.202685
C3	C4	1.532085
C3	H21	1.096902
C3	C9	1.524903
C3	C8	1.536642
C4	H23	1.095201
C4	H22	1.094757
C4	C5	1.524773
C5	H25	1.092935
C5	H24	1.095007
C5	C6	1.523975
C6	C7	1.529708
C6	H26	1.095664
C6	H27	1.096689
C7	H28	1.096913
C7	C11	1.525336
C7	C10	1.525491
C8	C12	1.490563
C8	H29	1.095930
C8	H30	1.093480
C9	H33	1.091163
C9	H32	1.090934
C9	H31	1.091302
C10	H36	1.091124
C10	H34	1.092978
C10	H35	1.090267
C11	H39	1.091059
C11	H38	1.091086
C11	H37	1.092510
C12	H40	1.086640
C12	C13	1.335562
C13	C14	1.460585
C13	H41	1.086658
C14	C16	1.347995
C14	C15	1.496535
C15	H42	1.082485
C15	H43	1.091578
C15	H44	1.091656
C16	H45	1.083637
C16	C17	1.467783
C18	H47	1.092516
C18	H46	1.090531
C18	C19	1.457149
C19	C20	1.198899
C20	H48	1.063457

Total SCF energy

	Value	Units
Total Energy	-853.23011100	Eh
Nuclear Repulsion	1480.21058894	Eh
Electronic Energy	-2333.44069994	Eh
One Electron Energy	-4094.49505760	Eh
Two Electron Energy	1761.05435766	Eh
Potential Energy	-1702.41712858	Eh
Kinetic Energy	849.18701758	Eh
Virial Ratio	2.00476113
Dispersion correction	-0.019754667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.96659	35.11735	-0.84924
y	20.57869	-20.19088	0.38781
z	-5.59228	5.81392	0.22164
μ [Debye]			2.43897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.230111	Eh
Final Single Point Energy	-853.24986566
Nuclear Repulsion	1480.21058894	Eh
Dispersion correction	-0.019754667	Eh

Report data

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