Kinoprene_CONF500_water

Title:	Kinoprene_CONF500_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349935
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_CONF500_water
O	4.041240	-3.112786	1.133659
O	4.250045	-0.987516	0.476321
C	-3.247408	-0.617757	-0.709285
C	-3.042963	0.743992	-1.380417
C	-3.610991	1.943375	-0.629391
C	-3.387835	3.247443	-1.386217
C	-4.017188	4.481589	-0.739200
C	-2.633509	-0.703678	0.700095
C	-4.717118	-1.017826	-0.659792
C	-3.424559	4.775936	0.634545
C	-3.867337	5.693586	-1.651545
C	-1.190718	-0.330186	0.728092
C	-0.197150	-1.220875	0.820869
C	1.226964	-0.904038	0.786533
C	1.616405	0.534681	0.673598
C	2.078925	-1.950865	0.862961
C	3.536074	-1.912339	0.796166
C	5.456512	-3.262460	1.078494
C	5.944357	-3.323548	-0.293315
C	6.348112	-3.399245	-1.421928
H	-2.723282	-1.356172	-1.326192
H	-1.973204	0.907247	-1.549315
H	-3.494018	0.701528	-2.377346
H	-4.684185	1.808376	-0.459859
H	-3.152821	2.008153	0.361455
H	-3.791321	3.138628	-2.399079
H	-2.311201	3.418785	-1.507972
H	-5.088659	4.284632	-0.612972
H	-2.759387	-1.723580	1.072120
H	-3.191253	-0.048822	1.376985
H	-5.166816	-0.986427	-1.653948
H	-4.836245	-2.033167	-0.277341
H	-5.297506	-0.357307	-0.012843
H	-3.591682	3.962999	1.342062
H	-3.864107	5.676155	1.068438
H	-2.345446	4.937686	0.566222
H	-2.813537	5.933849	-1.814257
H	-4.318966	5.516623	-2.629624
H	-4.343086	6.578227	-1.224158
H	-0.960904	0.727202	0.638774
H	-0.449529	-2.273844	0.910734
H	1.280128	0.943786	-0.281150
H	2.683636	0.699515	0.753111
H	1.123721	1.116977	1.453238
H	1.652633	-2.939770	0.985650
H	5.669037	-4.201509	1.588696
H	5.962850	-2.467115	1.629039
H	6.706633	-3.463024	-2.425042

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	1.424233
O1	C17	1.345425
O2	C17	1.211343
C3	C8	1.539677
C3	C4	1.531854
C3	H21	1.095691
C3	C9	1.523992
C4	C5	1.524866
C4	H23	1.095044
C4	H22	1.095246
C5	H25	1.093568
C5	H24	1.094857
C5	C6	1.524197
C6	H26	1.095687
C6	C7	1.528997
C6	H27	1.096961
C7	H28	1.096711
C7	C10	1.524803
C7	C11	1.524390
C8	C12	1.490613
C8	H30	1.094575
C8	H29	1.092908
C9	H31	1.091586
C9	H33	1.091640
C9	H32	1.091502
C10	H35	1.091723
C10	H34	1.090586
C10	H36	1.093305
C11	H39	1.091598
C11	H38	1.091752
C11	H37	1.093021
C12	C13	1.337577
C12	H40	1.085754
C13	C14	1.459337
C13	H41	1.086515
C14	C15	1.494768
C14	C16	1.351860
C15	H43	1.082809
C15	H44	1.090708
C15	H42	1.091784
C16	C17	1.459188
C16	H45	1.083841
C18	H47	1.091811
C18	H46	1.089627
C18	C19	1.457252
C19	C20	1.201048
C20	H48	1.067166

Solvation input


CPCM Dielectric	-0.02685718Eh
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	-853.23318584	Eh
Nuclear Repulsion	1440.30363517	Eh
Electronic Energy	-2293.53682101	Eh
One Electron Energy	-4014.96565954	Eh
Two Electron Energy	1721.42883853	Eh
Potential Energy	-1702.39221794	Eh
Kinetic Energy	849.15903210	Eh
Virial Ratio	2.00479787
Dispersion correction	-0.019060197	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.16173	41.68764	-1.47409
y	28.70387	-28.91935	-0.21547
z	-6.11296	6.42703	0.31407
μ [Debye]			3.86989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23318584	Eh
Final Single Point Energy	-853.25224604
CPCM Dielectric	-0.02685718	Eh
Nuclear Repulsion	1440.30363517	Eh
Dispersion correction	-0.019060197	Eh

Report data

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