Kinoprene_CONF751_water

Title:	Kinoprene_CONF751_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349887
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_CONF751_water
O	4.475815	-2.562153	1.596184
O	3.933470	-3.327070	-0.433088
C	-2.507247	0.664729	-0.337564
C	-3.539862	1.609116	0.279258
C	-3.691856	2.938981	-0.450007
C	-4.658265	3.878058	0.263873
C	-4.865903	5.245098	-0.396379
C	-2.263142	-0.524347	0.608077
C	-2.920071	0.195870	-1.728051
C	-3.580981	6.065607	-0.441912
C	-5.485600	5.131578	-1.785327
C	-1.170206	-1.423597	0.139525
C	0.046808	-1.452946	0.694052
C	1.171675	-2.254474	0.223092
C	0.941744	-3.160302	-0.943283
C	2.337661	-2.107643	0.890196
C	3.615368	-2.739099	0.577550
C	5.795679	-3.071382	1.429227
C	6.569104	-2.281631	0.479451
C	7.223686	-1.624802	-0.283737
H	-1.560467	1.211423	-0.424143
H	-4.510096	1.100719	0.326673
H	-3.252745	1.811623	1.316857
H	-2.706527	3.408338	-0.534523
H	-4.036387	2.765457	-1.472694
H	-4.305077	4.035967	1.288868
H	-5.630777	3.381907	0.354843
H	-5.577692	5.788285	0.235150
H	-3.193931	-1.095185	0.698792
H	-2.022035	-0.141693	1.603203
H	-3.080521	1.034380	-2.406015
H	-2.161298	-0.439211	-2.187545
H	-3.849771	-0.377335	-1.685276
H	-2.842127	5.626378	-1.115267
H	-3.121430	6.145633	0.545440
H	-3.775883	7.079793	-0.795589
H	-4.805848	4.657053	-2.495907
H	-6.406423	4.544958	-1.767247
H	-5.732569	6.116814	-2.185344
H	-1.388974	-2.054900	-0.715597
H	0.242973	-0.813703	1.550439
H	0.061438	-3.778961	-0.766229
H	1.777926	-3.816193	-1.151165
H	0.738444	-2.575927	-1.842652
H	2.350159	-1.447754	1.749847
H	5.781076	-4.121537	1.130745
H	6.254478	-3.016344	2.415971
H	7.802804	-1.044620	-0.967269

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	1.345100
O1	C18	1.424510
O2	C17	1.211729
C3	C8	1.538742
C3	C4	1.529258
C3	C9	1.524371
C3	H21	1.096705
C4	H23	1.095471
C4	H22	1.096389
C4	C5	1.524293
C5	C6	1.524938
C5	H25	1.093024
C5	H24	1.094674
C6	H26	1.095578
C6	C7	1.532268
C6	H27	1.095546
C7	H28	1.095685
C7	C10	1.525232
C7	C11	1.525152
C8	C12	1.490872
C8	H30	1.093084
C8	H29	1.095652
C9	H31	1.090174
C9	H33	1.093040
C9	H32	1.090962
C10	H36	1.091626
C10	H35	1.091996
C10	H34	1.091895
C11	H37	1.091861
C11	H39	1.091649
C11	H38	1.091955
C12	C13	1.337716
C12	H40	1.085190
C13	C14	1.459307
C13	H41	1.086513
C14	C16	1.351337
C14	C15	1.494598
C15	H43	1.082870
C15	H44	1.091645
C15	H42	1.090425
C16	H45	1.083794
C16	C17	1.459116
C18	C19	1.457384
C18	H46	1.091847
C18	H47	1.089582
C19	C20	1.200982
C20	H48	1.067335

Solvation input


CPCM Dielectric	-0.02683220Eh
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	-853.23269883	Eh
Nuclear Repulsion	1406.11085924	Eh
Electronic Energy	-2259.34355806	Eh
One Electron Energy	-3946.71215374	Eh
Two Electron Energy	1687.36859568	Eh
Potential Energy	-1702.39421081	Eh
Kinetic Energy	849.16151198	Eh
Virial Ratio	2.00479436
Dispersion correction	-0.018400473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.92840	44.67593	-1.25247
y	31.68707	-31.12743	0.55963
z	-8.68912	9.30424	0.61513
μ [Debye]			3.82136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23269883	Eh
Final Single Point Energy	-853.2510993
CPCM Dielectric	-0.0268322	Eh
Nuclear Repulsion	1406.11085924	Eh
Dispersion correction	-0.018400473	Eh

Report data

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