Kinoprene_CONF11_water

Title:	Kinoprene_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350067
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_CONF11_water
O	3.253495	-1.335616	1.237740
O	2.839843	-1.349029	-0.957276
C	-4.360548	-0.048089	0.074097
C	-3.432067	1.084907	0.536492
C	-2.364056	1.509516	-0.468204
C	-1.405193	2.542342	0.112800
C	-0.242308	2.933840	-0.802376
C	-3.802371	-1.441900	0.426079
C	-5.746620	0.097183	0.692901
C	0.472701	4.163725	-0.253379
C	0.751391	1.790296	-0.986206
C	-2.484793	-1.721628	-0.203978
C	-1.328477	-1.795333	0.464786
C	-0.016682	-1.860630	-0.167098
C	0.038659	-2.129766	-1.637363
C	1.052475	-1.611919	0.622496
C	2.429368	-1.437412	0.179505
C	4.629054	-1.087906	0.961981
C	4.852817	0.259326	0.452557
C	5.044635	1.375317	0.052514
H	-4.468013	0.010519	-1.015501
H	-4.037327	1.965252	0.776917
H	-2.952856	0.792276	1.478351
H	-1.806020	0.638055	-0.813927
H	-2.852322	1.925767	-1.355690
H	-0.992989	2.165287	1.056802
H	-1.974569	3.441956	0.371333
H	-0.654407	3.190965	-1.785751
H	-4.525091	-2.193218	0.091281
H	-3.726775	-1.527342	1.514107
H	-6.412809	-0.708935	0.380592
H	-5.692326	0.077224	1.783867
H	-6.210293	1.041363	0.403546
H	0.882327	3.965620	0.740432
H	-0.204747	5.015289	-0.166604
H	1.302357	4.465930	-0.895215
H	1.178656	1.490926	-0.025186
H	0.292854	0.908209	-1.434681
H	1.578716	2.088033	-1.633225
H	-2.489393	-1.800821	-1.287276
H	-1.340033	-1.686609	1.545529
H	-0.656423	-2.927206	-1.900189
H	1.025443	-2.415231	-1.981330
H	-0.268892	-1.243209	-2.198018
H	0.883639	-1.468654	1.683298
H	5.033549	-1.829479	0.269911
H	5.142524	-1.212405	1.914579
H	5.217101	2.366051	-0.305450

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	1.424628
O1	C17	1.345143
O2	C17	1.211847
C3	C9	1.524867
C3	H21	1.096452
C3	C8	1.542129
C3	C4	1.536088
C4	H23	1.096528
C4	H22	1.095058
C4	C5	1.526550
C5	H24	1.091042
C5	H25	1.095126
C5	C6	1.524373
C6	H27	1.095597
C6	H26	1.096915
C6	C7	1.530725
C7	C11	1.526081
C7	C10	1.524878
C7	H28	1.096798
C8	H30	1.093993
C8	H29	1.094940
C8	C12	1.487021
C9	H33	1.090961
C9	H31	1.091408
C9	H32	1.092499
C10	H34	1.093023
C10	H35	1.091617
C10	H36	1.091609
C11	H39	1.091672
C11	H38	1.090625
C11	H37	1.093498
C12	H40	1.086199
C12	C13	1.337813
C13	H41	1.086260
C13	C14	1.457514
C14	C15	1.495719
C14	C16	1.352188
C15	H44	1.093117
C15	H43	1.083303
C15	H42	1.090012
C16	H45	1.083666
C16	C17	1.456890
C18	C19	1.457607
C18	H46	1.092020
C18	H47	1.089309
C19	C20	1.200943
C20	H48	1.067444

Solvation input


CPCM Dielectric	-0.02773834Eh
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	-853.23150219	Eh
Nuclear Repulsion	1565.33853255	Eh
Electronic Energy	-2418.57003474	Eh
One Electron Energy	-4265.61049825	Eh
Two Electron Energy	1847.04046351	Eh
Potential Energy	-1702.39421877	Eh
Kinetic Energy	849.16271658	Eh
Virial Ratio	2.00479153
Dispersion correction	-0.023536028	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.62599	25.28845	-1.33754
y	14.97818	-15.08260	-0.10442
z	-2.83642	3.31973	0.48331
μ [Debye]			3.62464

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23150219	Eh
Final Single Point Energy	-853.25503822
CPCM Dielectric	-0.02773834	Eh
Nuclear Repulsion	1565.33853255	Eh
Dispersion correction	-0.023536028	Eh

Report data

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