Kinoprene_CONF256_gas

Title:	Kinoprene_CONF256_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350416
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_CONF256_gas
O	4.121039	-3.502044	0.656773
O	4.864391	-1.553263	-0.150364
C	-2.460172	1.126593	0.130544
C	-3.817022	1.486506	0.740890
C	-4.955439	1.736005	-0.245306
C	-4.691926	2.873811	-1.224442
C	-5.833029	3.153610	-2.205328
C	-1.442277	0.897354	1.259423
C	-2.544424	-0.090345	-0.781831
C	-7.106692	3.609310	-1.500399
C	-5.399319	4.189542	-3.237965
C	-0.040898	0.738656	0.775164
C	0.686161	-0.372235	0.917672
C	2.061071	-0.560308	0.461153
C	2.735680	0.594746	-0.209291
C	2.615184	-1.769236	0.680752
C	3.975537	-2.200378	0.337235
C	5.404213	-4.071812	0.455420
C	6.319931	-3.754632	1.543365
C	7.074779	-3.526880	2.446394
H	-2.107162	1.978878	-0.462544
H	-4.114982	0.680799	1.421369
H	-3.693700	2.376479	1.367854
H	-5.178134	0.820592	-0.802402
H	-5.854871	1.950589	0.337392
H	-3.790248	2.651630	-1.804614
H	-4.468866	3.791342	-0.665733
H	-6.054371	2.219660	-2.736477
H	-1.739385	0.020915	1.844093
H	-1.481937	1.753487	1.942599
H	-3.189314	0.090248	-1.642190
H	-1.563602	-0.372016	-1.165218
H	-2.946722	-0.952595	-0.243824
H	-7.496734	2.855858	-0.816171
H	-7.896665	3.828751	-2.220172
H	-6.927332	4.519651	-0.922913
H	-6.186543	4.380031	-3.968970
H	-5.158370	5.141937	-2.759878
H	-4.513192	3.863934	-3.785080
H	0.384907	1.601761	0.271052
H	0.231670	-1.221758	1.419679
H	2.772584	1.450404	0.467574
H	2.162315	0.906959	-1.084207
H	3.746133	0.366450	-0.524020
H	2.011269	-2.524132	1.170186
H	5.834286	-3.756435	-0.497922
H	5.242105	-5.149421	0.413941
H	7.741166	-3.307972	3.245365

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	C17	1.348188
O1	C18	1.418349
O2	C17	1.202735
C3	C4	1.530719
C3	H21	1.096704
C3	C9	1.523307
C3	C8	1.537215
C4	H23	1.095602
C4	H22	1.095899
C4	C5	1.526704
C5	H24	1.094500
C5	H25	1.092960
C5	C6	1.524057
C6	H26	1.094983
C6	C7	1.530536
C6	H27	1.097167
C7	C10	1.525387
C7	C11	1.525647
C7	H28	1.096984
C8	H29	1.094649
C8	C12	1.491159
C8	H30	1.096023
C9	H33	1.093055
C9	H31	1.090282
C9	H32	1.090108
C10	H36	1.092877
C10	H34	1.089950
C10	H35	1.091002
C11	H38	1.092557
C11	H39	1.091135
C11	H37	1.091044
C12	C13	1.335291
C12	H40	1.086457
C13	H41	1.086399
C13	C14	1.460876
C14	C15	1.496243
C14	C16	1.347877
C15	H43	1.091651
C15	H44	1.082677
C15	H42	1.091631
C16	H45	1.083571
C16	C17	1.467804
C18	H47	1.090523
C18	H46	1.092376
C18	C19	1.456972
C19	C20	1.198803
C20	H48	1.063178

Total SCF energy

	Value	Units
Total Energy	-853.22996072	Eh
Nuclear Repulsion	1408.87378761	Eh
Electronic Energy	-2262.10374833	Eh
One Electron Energy	-3951.76293734	Eh
Two Electron Energy	1689.65918900	Eh
Potential Energy	-1702.41553464	Eh
Kinetic Energy	849.18557391	Eh
Virial Ratio	2.00476267
Dispersion correction	-0.018712650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-50.74814	49.76910	-0.97904
y	28.21997	-28.09662	0.12335
z	-11.43260	11.52439	0.09179
μ [Debye]			2.51902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.22996072	Eh
Final Single Point Energy	-853.24867337
Nuclear Repulsion	1408.87378761	Eh
Dispersion correction	-0.018712650	Eh

Report data

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