Kinoprene_CONF133_water

Title:	Kinoprene_CONF133_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350049
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_CONF133_water
O	3.332429	-1.342956	1.383586
O	2.951070	-1.265329	-0.816351
C	-4.341105	-0.054547	0.094633
C	-3.469680	1.125778	0.547981
C	-2.386261	1.561496	-0.436161
C	-1.508780	2.670276	0.139326
C	-0.254890	3.019985	-0.670561
C	-3.727573	-1.417069	0.473904
C	-5.739235	0.039216	0.696142
C	0.773836	1.892634	-0.661597
C	-0.585278	3.438644	-2.098671
C	-2.394827	-1.654611	-0.140069
C	-1.244958	-1.726384	0.540042
C	0.073444	-1.769897	-0.079999
C	0.143270	-1.978170	-1.559597
C	1.136599	-1.562414	0.729521
C	2.521497	-1.390390	0.310407
C	4.719330	-1.132996	1.136913
C	5.001930	0.218431	0.669304
C	5.248603	1.336115	0.305741
H	-4.438895	-0.018111	-0.996854
H	-4.115007	1.989373	0.741077
H	-3.011044	0.880163	1.513311
H	-1.767398	0.707595	-0.716625
H	-2.865228	1.901589	-1.359346
H	-1.194960	2.384188	1.149376
H	-2.115855	3.574028	0.260806
H	0.203376	3.882126	-0.173278
H	-4.414108	-2.202281	0.140840
H	-3.662002	-1.487062	1.563481
H	-5.697285	0.041934	1.787907
H	-6.243211	0.955024	0.383824
H	-6.363809	-0.802929	0.392652
H	1.705077	2.206675	-1.137163
H	0.416539	1.015277	-1.203839
H	1.014486	1.578732	0.356310
H	-0.981945	2.604801	-2.681672
H	-1.327354	4.239422	-2.121226
H	0.304252	3.800225	-2.617684
H	-2.384337	-1.710677	-1.224611
H	-1.267690	-1.642755	1.622823
H	-0.548609	-2.762602	-1.864641
H	1.133036	-2.249912	-1.905808
H	-0.158125	-1.068605	-2.084661
H	0.957374	-1.459761	1.793462
H	5.110705	-1.868559	0.430972
H	5.211848	-1.302390	2.093912
H	5.466506	2.322225	-0.039572

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	1.424228
O1	C17	1.345947
O2	C17	1.212335
C3	C8	1.541666
C3	H21	1.096464
C3	C9	1.524917
C3	C4	1.535602
C4	H23	1.096602
C4	H22	1.095230
C4	C5	1.527148
C5	H24	1.091237
C5	C6	1.526614
C5	H25	1.094232
C6	H27	1.095475
C6	H26	1.095687
C6	C7	1.533119
C7	C11	1.524444
C7	C10	1.526197
C7	H28	1.095712
C8	H30	1.093790
C8	C12	1.486473
C8	H29	1.094906
C9	H31	1.092574
C9	H33	1.091516
C9	H32	1.090981
C10	H36	1.092054
C10	H34	1.091785
C10	H35	1.091532
C11	H39	1.091503
C11	H38	1.091985
C11	H37	1.092030
C12	H40	1.086041
C12	C13	1.337872
C13	H41	1.086244
C13	C14	1.457576
C14	C15	1.495815
C14	C16	1.352283
C15	H43	1.083209
C15	H42	1.089533
C15	H44	1.092630
C16	C17	1.457117
C16	H45	1.083803
C18	C19	1.457695
C18	H47	1.089548
C18	H46	1.092053
C19	C20	1.200934
C20	H48	1.067303

Solvation input


CPCM Dielectric	-0.02771107Eh
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	-853.23028469	Eh
Nuclear Repulsion	1563.61159296	Eh
Electronic Energy	-2416.84187765	Eh
One Electron Energy	-4262.13743344	Eh
Two Electron Energy	1845.29555579	Eh
Potential Energy	-1702.39060918	Eh
Kinetic Energy	849.16032449	Eh
Virial Ratio	2.00479292
Dispersion correction	-0.023627012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.71505	27.39093	-1.32412
y	14.00391	-14.12820	-0.12429
z	-5.81814	6.33749	0.51935
μ [Debye]			3.62906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23028469	Eh
Final Single Point Energy	-853.2539117
CPCM Dielectric	-0.02771107	Eh
Nuclear Repulsion	1563.61159296	Eh
Dispersion correction	-0.023627012	Eh

Report data

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