Kinoprene_CONF342_gas

Title:	Kinoprene_CONF342_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350389
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_CONF342_gas
O	4.217157	-2.547055	1.145706
O	4.319723	-0.635448	-0.003040
C	-3.335621	-0.008981	0.896050
C	-3.314267	1.483349	0.560670
C	-3.860268	1.845178	-0.815451
C	-3.955786	3.351542	-1.025031
C	-4.586519	3.782122	-2.350347
C	-2.582729	-0.877859	-0.129843
C	-2.806275	-0.247360	2.305395
C	-4.773883	5.295557	-2.379335
C	-3.770995	3.324897	-3.555723
C	-1.157334	-0.480429	-0.322218
C	-0.114207	-1.185196	0.123677
C	1.291677	-0.821051	-0.031421
C	1.604651	0.441933	-0.770694
C	2.199901	-1.656632	0.510680
C	3.660233	-1.512153	0.495191
C	5.635207	-2.553748	1.217965
C	6.040560	-3.702706	2.011301
C	6.412586	-4.636625	2.663721
H	-4.381072	-0.338349	0.868117
H	-3.900784	2.008238	1.322126
H	-2.293714	1.869729	0.663931
H	-3.229925	1.405116	-1.593496
H	-4.852972	1.397703	-0.942285
H	-2.955778	3.795203	-0.945041
H	-4.538669	3.782530	-0.203724
H	-5.578107	3.317670	-2.415385
H	-3.100770	-0.827474	-1.092242
H	-2.635541	-1.921909	0.190191
H	-1.762209	0.056858	2.396297
H	-3.380325	0.318862	3.040208
H	-2.867173	-1.301090	2.582929
H	-3.811723	5.809710	-2.319307
H	-5.383352	5.640313	-1.542419
H	-5.261991	5.621053	-3.299086
H	-3.688736	2.239451	-3.614198
H	-4.224839	3.663996	-4.488111
H	-2.757746	3.732542	-3.517522
H	-0.984833	0.451310	-0.852443
H	-0.308892	-2.114356	0.652144
H	1.186773	0.398703	-1.778037
H	2.667659	0.631600	-0.848307
H	1.138993	1.292959	-0.269870
H	1.837765	-2.540465	1.022447
H	6.007691	-1.632532	1.674778
H	6.074739	-2.613774	0.217998
H	6.730741	-5.465776	3.248211

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	1.419906
O1	C17	1.343263
O2	C17	1.204895
C3	H21	1.096463
C3	C9	1.524233
C3	C4	1.529701
C3	C8	1.540861
C4	C5	1.524056
C4	H22	1.095137
C4	H23	1.096121
C5	H25	1.096258
C5	H24	1.093774
C5	C6	1.523870
C6	C7	1.529603
C6	H26	1.096927
C6	H27	1.095467
C7	H28	1.096901
C7	C10	1.525264
C7	C11	1.525472
C8	H30	1.093275
C8	C12	1.492216
C8	H29	1.094128
C9	H33	1.091366
C9	H32	1.090913
C9	H31	1.091277
C10	H36	1.090935
C10	H35	1.091209
C10	H34	1.092570
C11	H38	1.091013
C11	H39	1.092844
C11	H37	1.090128
C12	C13	1.335527
C12	H40	1.085833
C13	C14	1.460536
C13	H41	1.086516
C14	C15	1.496531
C14	C16	1.347939
C15	H44	1.091745
C15	H42	1.091435
C15	H43	1.082582
C16	C17	1.467543
C16	H45	1.083609
C18	C19	1.453890
C18	H46	1.093646
C18	H47	1.093949
C19	C20	1.198441
C20	H48	1.063176

Total SCF energy

	Value	Units
Total Energy	-853.23064170	Eh
Nuclear Repulsion	1430.76849661	Eh
Electronic Energy	-2283.99913831	Eh
One Electron Energy	-3995.37262110	Eh
Two Electron Energy	1711.37348279	Eh
Potential Energy	-1702.41572587	Eh
Kinetic Energy	849.18508417	Eh
Virial Ratio	2.00476405
Dispersion correction	-0.018975637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.35627	42.35665	-0.99962
y	26.84707	-26.89701	-0.04994
z	-11.01631	11.07691	0.06060
μ [Debye]			2.54866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2306417	Eh
Final Single Point Energy	-853.24961734
Nuclear Repulsion	1430.76849661	Eh
Dispersion correction	-0.018975637	Eh

Report data

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