Kinoprene_CONF705_gas

Title:	Kinoprene_CONF705_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350319
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_CONF705_gas
O	4.883422	-1.694324	0.037496
O	3.781230	-3.639071	0.105689
C	-2.724208	0.541566	-0.495046
C	-3.591189	1.770382	-0.209256
C	-4.234712	2.403225	-1.436582
C	-5.136832	3.592626	-1.112491
C	-4.478217	4.761261	-0.375080
C	-1.933052	0.180800	0.774399
C	-3.547986	-0.638052	-1.000299
C	-3.283699	5.324150	-1.137346
C	-5.507809	5.854512	-0.108451
C	-0.986326	-0.961536	0.609338
C	0.339957	-0.819716	0.541868
C	1.309650	-1.900587	0.384007
C	0.786444	-3.301600	0.333017
C	2.607132	-1.546341	0.297039
C	3.763762	-2.437127	0.143204
C	6.110430	-2.396750	-0.074909
C	6.594523	-2.874350	1.213510
C	7.024181	-3.253977	2.266224
H	-1.994893	0.809008	-1.269129
H	-4.370722	1.498762	0.513307
H	-2.969154	2.518646	0.292355
H	-3.452590	2.703032	-2.141050
H	-4.838615	1.662029	-1.966304
H	-5.983898	3.237286	-0.515599
H	-5.568352	3.970335	-2.046297
H	-4.121987	4.402432	0.597018
H	-2.647411	-0.054687	1.571965
H	-1.379521	1.063582	1.105903
H	-4.266015	-0.964918	-0.243945
H	-4.109946	-0.384339	-1.898618
H	-2.920507	-1.492614	-1.255011
H	-3.580236	5.667157	-2.131625
H	-2.490393	4.586939	-1.267651
H	-2.849042	6.176697	-0.613249
H	-6.359213	5.472357	0.457049
H	-5.077434	6.679328	0.461302
H	-5.892776	6.266781	-1.044090
H	-1.423423	-1.952253	0.539071
H	0.754098	0.182144	0.616121
H	0.091939	-3.412629	-0.502026
H	0.227053	-3.523842	1.243535
H	1.571364	-4.039462	0.225756
H	2.851148	-0.491605	0.344081
H	6.818921	-1.679278	-0.490286
H	6.026663	-3.232968	-0.772884
H	7.393503	-3.598679	3.201652

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	1.418304
O1	C17	1.347802
O2	C17	1.202656
C3	C4	1.530791
C3	C9	1.524923
C3	H21	1.096645
C3	C8	1.538691
C4	H23	1.094733
C4	H22	1.097063
C4	C5	1.523464
C5	H25	1.093012
C5	H24	1.094474
C5	C6	1.527590
C6	H26	1.095476
C6	H27	1.095841
C6	C7	1.530770
C7	H28	1.095734
C7	C11	1.525237
C7	C10	1.524719
C8	C12	1.492805
C8	H30	1.093433
C8	H29	1.096300
C9	H33	1.090360
C9	H32	1.089562
C9	H31	1.092922
C10	H35	1.090777
C10	H36	1.091073
C10	H34	1.092785
C11	H38	1.090946
C11	H37	1.091202
C11	H39	1.092513
C12	H40	1.085132
C12	C13	1.335549
C13	C14	1.460653
C13	H41	1.086623
C14	C16	1.347781
C14	C15	1.496390
C15	H44	1.082610
C15	H43	1.091491
C15	H42	1.091770
C16	H45	1.083617
C16	C17	1.467977
C18	H47	1.092450
C18	C19	1.456870
C18	H46	1.090534
C19	C20	1.198720
C20	H48	1.063129

Total SCF energy

	Value	Units
Total Energy	-853.22908429	Eh
Nuclear Repulsion	1408.80096430	Eh
Electronic Energy	-2262.03004859	Eh
One Electron Energy	-3951.58670598	Eh
Two Electron Energy	1689.55665738	Eh
Potential Energy	-1702.41550510	Eh
Kinetic Energy	849.18642081	Eh
Virial Ratio	2.00476063
Dispersion correction	-0.018540024	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.77632	47.09920	-0.67712
y	30.13846	-29.44516	0.69330
z	-6.80285	6.72820	-0.07465
μ [Debye]			2.47056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22908429	Eh
Final Single Point Energy	-853.24762432
Nuclear Repulsion	1408.8009643	Eh
Dispersion correction	-0.018540024	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License