Kinoprene_CONF533_water

Title:	Kinoprene_CONF533_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349927
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_CONF533_water
O	4.805902	-2.454311	-0.478830
O	3.837752	-3.453650	1.270092
C	-2.674465	0.266915	-0.877701
C	-3.344892	1.467276	-1.553070
C	-4.027142	2.462194	-0.620495
C	-4.629652	3.634575	-1.385925
C	-5.406353	4.636306	-0.530879
C	-1.522749	0.721006	0.036978
C	-3.678381	-0.611906	-0.140147
C	-4.523266	5.307440	0.515302
C	-6.066832	5.685991	-1.417124
C	-0.677186	-0.405355	0.524406
C	0.591296	-0.593207	0.142364
C	1.464786	-1.672544	0.592441
C	0.906298	-2.659979	1.565465
C	2.715150	-1.688448	0.077916
C	3.788833	-2.627725	0.385027
C	5.957697	-3.274136	-0.310455
C	6.766842	-2.854281	0.826307
C	7.460054	-2.500696	1.741765
H	-2.230748	-0.334394	-1.679105
H	-2.591652	1.998008	-2.145721
H	-4.081300	1.091564	-2.271630
H	-4.816777	1.963479	-0.048892
H	-3.306678	2.832857	0.113533
H	-5.299459	3.241879	-2.159296
H	-3.833005	4.166584	-1.920494
H	-6.198351	4.087956	-0.006593
H	-1.939799	1.247187	0.902183
H	-0.898661	1.439340	-0.502034
H	-4.086427	-0.111071	0.740110
H	-4.516684	-0.874422	-0.788432
H	-3.228178	-1.546718	0.197249
H	-3.692040	5.836983	0.042007
H	-4.099227	4.592935	1.221846
H	-5.088219	6.038838	1.096449
H	-5.317365	6.264970	-1.962848
H	-6.729635	5.228560	-2.154278
H	-6.661934	6.389235	-0.831415
H	-1.141761	-1.097667	1.219614
H	1.031454	0.116468	-0.552795
H	1.574070	-3.487133	1.771812
H	-0.032105	-3.067850	1.187361
H	0.674651	-2.166730	2.511489
H	2.970975	-0.926302	-0.648884
H	6.529945	-3.162466	-1.231154
H	5.687347	-4.328133	-0.217955
H	8.072750	-2.189725	2.558535

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	1.345641
O1	C18	1.423761
O2	C17	1.211563
C3	H21	1.095767
C3	C4	1.531817
C3	C9	1.524519
C3	C8	1.539249
C4	C5	1.524803
C4	H22	1.095574
C4	H23	1.095347
C5	C6	1.524263
C5	H24	1.094975
C5	H25	1.093278
C6	C7	1.528997
C6	H27	1.097016
C6	H26	1.095881
C7	C10	1.524716
C7	H28	1.096733
C7	C11	1.524304
C8	H30	1.093629
C8	C12	1.490387
C8	H29	1.095161
C9	H33	1.091051
C9	H31	1.091874
C9	H32	1.091760
C10	H34	1.093325
C10	H35	1.090656
C10	H36	1.091717
C11	H37	1.093038
C11	H39	1.091675
C11	H38	1.091763
C12	C13	1.338018
C12	H40	1.085560
C13	C14	1.459631
C13	H41	1.086565
C14	C16	1.352183
C14	C15	1.494561
C15	H42	1.082905
C15	H43	1.090835
C15	H44	1.091749
C16	H45	1.083767
C16	C17	1.459230
C18	C19	1.457128
C18	H47	1.092042
C18	H46	1.089782
C19	C20	1.201511
C20	H48	1.067339

Solvation input


CPCM Dielectric	-0.02679766Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.23313471	Eh
Nuclear Repulsion	1402.55388930	Eh
Electronic Energy	-2255.78702401	Eh
One Electron Energy	-3939.49202774	Eh
Two Electron Energy	1683.70500372	Eh
Potential Energy	-1702.38157132	Eh
Kinetic Energy	849.14843661	Eh
Virial Ratio	2.00481035
Dispersion correction	-0.018377800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.99445	48.87533	-1.11912
y	30.85726	-30.08599	0.77126
z	-5.38632	4.69511	-0.69121
μ [Debye]			3.87575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23313471	Eh
Final Single Point Energy	-853.25151251
CPCM Dielectric	-0.02679766	Eh
Nuclear Repulsion	1402.5538893	Eh
Dispersion correction	-0.018377800	Eh

Report data

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