Kinoprene_CONF56_octanol

Title:	Kinoprene_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350126
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_CONF56_octanol
O	3.716910	-0.261801	1.149530
O	3.382467	-1.413719	-0.734113
C	-4.380893	-0.225200	0.214381
C	-4.234110	1.221334	0.697250
C	-2.903018	1.917816	0.430920
C	-2.556501	2.046136	-1.047999
C	-1.373313	2.969325	-1.346580
C	-3.340757	-1.176653	0.837070
C	-5.788852	-0.719974	0.533714
C	-0.077274	2.474686	-0.713075
C	-1.192919	3.133141	-2.851427
C	-2.037938	-1.242872	0.115163
C	-0.839790	-1.058496	0.679235
C	0.442239	-1.157943	-0.009703
C	0.427018	-1.539796	-1.455064
C	1.543803	-0.857399	0.712957
C	2.932830	-0.895666	0.261389
C	5.112340	-0.220616	0.873706
C	5.757931	-1.497509	1.149232
C	6.302133	-2.537751	1.401224
H	-4.260943	-0.250884	-0.875028
H	-5.033202	1.814820	0.238990
H	-4.431015	1.239807	1.775389
H	-2.956765	2.921027	0.867502
H	-2.102012	1.404558	0.966794
H	-3.436253	2.422439	-1.583084
H	-2.347937	1.057748	-1.473650
H	-1.604093	3.954795	-0.923132
H	-3.759390	-2.190270	0.821337
H	-3.185100	-0.927640	1.891259
H	-5.954689	-0.767693	1.613098
H	-6.548792	-0.057376	0.115178
H	-5.964545	-1.718555	0.129433
H	0.191851	1.487467	-1.096638
H	-0.145419	2.401146	0.373265
H	0.752424	3.148164	-0.937967
H	-0.950714	2.177213	-3.323673
H	-2.099419	3.513612	-3.326817
H	-0.383560	3.827535	-3.085566
H	-2.106053	-1.491364	-0.940407
H	-0.795133	-0.802905	1.734312
H	0.013344	-2.542448	-1.579565
H	1.407171	-1.522000	-1.915616
H	-0.221424	-0.861780	-2.013583
H	1.404913	-0.539893	1.740262
H	5.516844	0.547598	1.533023
H	5.307284	0.092254	-0.154574
H	6.793160	-3.461326	1.613201

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	1.423025
O1	C17	1.343637
O2	C17	1.208957
C3	C4	1.532047
C3	C9	1.526147
C3	C8	1.541067
C3	H21	1.096294
C4	H22	1.095799
C4	H23	1.096128
C4	C5	1.525721
C5	H24	1.095411
C5	H25	1.091882
C5	C6	1.524382
C6	H26	1.096304
C6	C7	1.530151
C6	H27	1.096170
C7	H28	1.097141
C7	C11	1.524448
C7	C10	1.525029
C8	H29	1.096777
C8	H30	1.094327
C8	C12	1.490930
C9	H31	1.093091
C9	H33	1.091547
C9	H32	1.091658
C10	H35	1.090957
C10	H34	1.092772
C10	H36	1.092038
C11	H37	1.093379
C11	H38	1.092015
C11	H39	1.091818
C12	H40	1.086562
C12	C13	1.337060
C13	C14	1.458809
C13	H41	1.086512
C14	C16	1.351298
C14	C15	1.495029
C15	H43	1.083109
C15	H44	1.091845
C15	H42	1.091759
C16	H45	1.084185
C16	C17	1.461087
C18	H46	1.090172
C18	H47	1.092360
C18	C19	1.457106
C19	C20	1.200733
C20	H48	1.067255

Solvation input


CPCM Dielectric	-0.02239849Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24389260	Eh
Nuclear Repulsion	1532.51783297	Eh
Electronic Energy	-2385.76172557	Eh
One Electron Energy	-4199.48191516	Eh
Two Electron Energy	1813.72018960	Eh
Potential Energy	-1702.39755622	Eh
Kinetic Energy	849.15366362	Eh
Virial Ratio	2.00481683
Dispersion correction	-0.022799990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.68781	33.37670	-1.31110
y	14.33249	-13.80379	0.52869
z	-7.76086	8.17305	0.41218
μ [Debye]			3.74293

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2438926	Eh
Final Single Point Energy	-853.26669259
CPCM Dielectric	-0.02239849	Eh
Nuclear Repulsion	1532.51783297	Eh
Dispersion correction	-0.022799990	Eh

Report data

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