Kinoprene_CONF107_water

Title:	Kinoprene_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350069
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_CONF107_water
O	3.803495	-0.553991	1.369301
O	3.512140	-1.214465	-0.747692
C	-4.295467	-0.214783	0.274165
C	-4.069680	1.157785	0.916990
C	-2.839497	1.948315	0.476735
C	-2.855221	2.339840	-0.996696
C	-1.689681	3.234376	-1.422747
C	-3.241876	-1.254713	0.692221
C	-5.684434	-0.724060	0.647542
C	-0.365267	2.478184	-1.425870
C	-1.952824	3.840327	-2.797021
C	-1.935320	-1.165424	-0.018832
C	-0.747188	-1.085465	0.590308
C	0.550829	-1.062001	-0.073892
C	0.581184	-1.207136	-1.560934
C	1.632212	-0.916578	0.725443
C	3.034821	-0.919249	0.326283
C	5.213132	-0.536830	1.172665
C	5.774482	-1.881588	1.140843
C	6.259646	-2.980261	1.143386
H	-4.261298	-0.113621	-0.816469
H	-4.955255	1.773245	0.723353
H	-4.035697	1.020570	2.003624
H	-2.796600	2.864016	1.075696
H	-1.929761	1.395427	0.715424
H	-3.797545	2.860308	-1.203355
H	-2.861118	1.446165	-1.631677
H	-1.613256	4.056093	-0.700258
H	-3.650074	-2.248542	0.472164
H	-3.092379	-1.216708	1.775625
H	-5.774344	-0.867091	1.727252
H	-6.459445	-0.018494	0.343936
H	-5.902020	-1.680374	0.168896
H	-0.382470	1.680050	-2.172159
H	-0.140394	2.023966	-0.459443
H	0.467400	3.138649	-1.675316
H	-2.063631	3.060175	-3.554393
H	-2.866519	4.437753	-2.803038
H	-1.133362	4.488874	-3.112931
H	-1.990775	-1.200461	-1.103286
H	-0.725022	-1.034906	1.675387
H	0.298315	-2.223624	-1.842634
H	1.551005	-0.994927	-1.994000
H	-0.146935	-0.541841	-2.024238
H	1.460645	-0.790227	1.787974
H	5.618211	0.011043	2.023004
H	5.483580	0.012380	0.268503
H	6.677268	-3.962313	1.129122

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	1.423389
O1	C17	1.346165
O2	C17	1.211779
C3	C4	1.532366
C3	H21	1.095848
C3	C9	1.525779
C3	C8	1.538272
C4	C5	1.527126
C4	H22	1.095687
C4	H23	1.095790
C5	H24	1.095036
C5	H25	1.090998
C5	C6	1.524644
C6	H26	1.096161
C6	H27	1.096308
C6	C7	1.529770
C7	H28	1.096836
C7	C11	1.524811
C7	C10	1.525093
C8	H29	1.096698
C8	H30	1.094330
C8	C12	1.490187
C9	H31	1.092847
C9	H33	1.091321
C9	H32	1.091165
C10	H35	1.091267
C10	H36	1.091683
C10	H34	1.092823
C11	H37	1.092945
C11	H38	1.091693
C11	H39	1.091756
C12	H40	1.086436
C12	C13	1.337573
C13	H41	1.086482
C13	C14	1.458273
C14	C16	1.352580
C14	C15	1.494416
C15	H43	1.083112
C15	H42	1.092070
C15	H44	1.089690
C16	H45	1.083684
C16	C17	1.458303
C18	H47	1.091917
C18	H46	1.089647
C18	C19	1.457567
C19	C20	1.201030
C20	H48	1.067257

Solvation input


CPCM Dielectric	-0.02711765Eh
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	-853.23126299	Eh
Nuclear Repulsion	1514.53279627	Eh
Electronic Energy	-2367.76405926	Eh
One Electron Energy	-4163.55774087	Eh
Two Electron Energy	1795.79368161	Eh
Potential Energy	-1702.38770032	Eh
Kinetic Energy	849.15643733	Eh
Virial Ratio	2.00479867
Dispersion correction	-0.022056875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.31764	34.89112	-1.42652
y	16.10001	-15.71460	0.38541
z	-8.47220	9.00420	0.53200
μ [Debye]			3.99194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23126299	Eh
Final Single Point Energy	-853.25331986
CPCM Dielectric	-0.02711765	Eh
Nuclear Repulsion	1514.53279627	Eh
Dispersion correction	-0.022056875	Eh

Report data

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