Kinoprene_CONF382_water

Title:	Kinoprene_CONF382_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349960
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_CONF382_water
O	4.021331	-3.124651	1.201014
O	4.095198	-1.443500	-0.269885
C	-3.352219	0.212414	0.804133
C	-3.545697	1.134773	-0.400771
C	-4.376511	2.377706	-0.104937
C	-4.708631	3.198357	-1.348650
C	-3.509491	3.748204	-2.124124
C	-2.762927	-1.147714	0.387683
C	-2.512121	0.860467	1.898714
C	-3.986930	4.511358	-3.354610
C	-2.625798	4.635494	-1.256215
C	-1.378840	-1.055998	-0.157923
C	-0.313627	-1.620804	0.421151
C	1.062598	-1.518426	-0.054765
C	1.311081	-0.726438	-1.297770
C	2.002299	-2.162243	0.673113
C	3.444165	-2.171079	0.447271
C	5.440247	-3.234670	1.139075
C	6.107366	-2.132322	1.820892
C	6.657386	-1.237833	2.404484
H	-4.343285	-0.002584	1.219962
H	-2.566370	1.429803	-0.791639
H	-4.034947	0.570155	-1.202787
H	-5.315481	2.071019	0.367507
H	-3.867101	3.007732	0.629310
H	-5.346791	4.040468	-1.057067
H	-5.310856	2.583050	-2.026071
H	-2.903345	2.904895	-2.473136
H	-3.417550	-1.585307	-0.374046
H	-2.775606	-1.824322	1.246189
H	-1.537924	1.176840	1.519079
H	-3.002498	1.740501	2.316132
H	-2.333606	0.168084	2.723970
H	-4.594376	5.374698	-3.071211
H	-4.595280	3.880723	-4.005790
H	-3.147009	4.881052	-3.945872
H	-1.801448	5.055851	-1.835258
H	-3.197442	5.470751	-0.843233
H	-2.186772	4.090369	-0.419146
H	-1.255967	-0.482383	-1.071372
H	-0.460862	-2.193186	1.332928
H	1.048508	0.320765	-1.137970
H	0.671974	-1.089559	-2.103432
H	2.338460	-0.768211	-1.637891
H	1.670737	-2.741175	1.527183
H	5.786885	-3.309535	0.105982
H	5.679500	-4.175166	1.635305
H	7.146485	-0.447549	2.928361

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	1.424522
O1	C17	1.345566
O2	C17	1.211416
C3	C8	1.539690
C3	H21	1.096061
C3	C9	1.524416
C3	C4	1.529697
C4	H22	1.094944
C4	H23	1.096079
C4	C5	1.524025
C5	H24	1.094954
C5	H25	1.093412
C5	C6	1.526628
C6	H27	1.095526
C6	C7	1.530238
C6	H26	1.096093
C7	C11	1.523635
C7	C10	1.524614
C7	H28	1.095624
C8	H30	1.093157
C8	H29	1.095559
C8	C12	1.490569
C9	H33	1.091929
C9	H32	1.090489
C9	H31	1.092371
C10	H36	1.091665
C10	H34	1.093006
C10	H35	1.091708
C11	H38	1.093154
C11	H37	1.091579
C11	H39	1.091141
C12	H40	1.085597
C12	C13	1.337539
C13	C14	1.459785
C13	H41	1.086571
C14	C16	1.351793
C14	C15	1.494674
C15	H42	1.091382
C15	H44	1.083021
C15	H43	1.090599
C16	C17	1.459473
C16	H45	1.083758
C18	C19	1.457770
C18	H47	1.089963
C18	H46	1.092265
C19	C20	1.201338
C20	H48	1.066871

Solvation input


CPCM Dielectric	-0.02689080Eh
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	-853.23281146	Eh
Nuclear Repulsion	1446.51030527	Eh
Electronic Energy	-2299.74311674	Eh
One Electron Energy	-4027.45409792	Eh
Two Electron Energy	1727.71098119	Eh
Potential Energy	-1702.38688200	Eh
Kinetic Energy	849.15407053	Eh
Virial Ratio	2.00480330
Dispersion correction	-0.019521483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.94793	39.47852	-1.46941
y	28.08332	-28.45950	-0.37618
z	-10.08229	10.25360	0.17131
μ [Debye]			3.87990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23281146	Eh
Final Single Point Energy	-853.25233295
CPCM Dielectric	-0.0268908	Eh
Nuclear Repulsion	1446.51030527	Eh
Dispersion correction	-0.019521483	Eh

Report data

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