Kinoprene_CONF111_water

Title:	Kinoprene_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350066
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_CONF111_water
O	3.693364	-1.959233	1.230308
O	3.380246	-1.156874	-0.833311
C	-4.011033	0.105200	0.270244
C	-3.244906	1.211667	1.002192
C	-3.423309	2.610781	0.415631
C	-2.900243	2.775089	-1.012563
C	-1.450996	2.340936	-1.240662
C	-3.369181	-1.271864	0.515195
C	-5.478440	0.088101	0.678706
C	-1.067092	2.518462	-2.704982
C	-0.477493	3.088492	-0.337592
C	-2.049685	-1.381045	-0.166318
C	-0.874244	-1.497697	0.460995
C	0.431095	-1.497831	-0.192060
C	0.464509	-1.380379	-1.681988
C	1.510985	-1.594238	0.615055
C	2.914287	-1.536028	0.218637
C	5.103571	-1.914201	1.036089
C	5.613527	-0.551586	1.117636
C	6.053006	0.562266	1.211492
H	-3.963500	0.292378	-0.808603
H	-3.562584	1.218193	2.050520
H	-2.177889	0.974145	1.023613
H	-4.481009	2.891329	0.433202
H	-2.921609	3.327517	1.071765
H	-2.999908	3.827973	-1.300631
H	-3.542402	2.220454	-1.704217
H	-1.370721	1.272167	-1.011001
H	-4.038053	-2.043672	0.119892
H	-3.268120	-1.451836	1.589552
H	-6.046813	-0.640090	0.097436
H	-5.586230	-0.172238	1.734382
H	-5.948103	1.062234	0.531247
H	-1.737735	1.963652	-3.364205
H	-0.051560	2.165330	-2.895871
H	-1.110107	3.569930	-3.000533
H	-0.669971	2.905135	0.720583
H	0.552725	2.785374	-0.534634
H	-0.540088	4.167606	-0.501538
H	-2.080623	-1.310934	-1.249945
H	-0.866239	-1.561974	1.545382
H	1.451541	-1.525599	-2.103609
H	0.104664	-0.395832	-1.990992
H	-0.205492	-2.113808	-2.131576
H	1.339625	-1.722906	1.677515
H	5.391988	-2.377167	0.090413
H	5.527117	-2.516340	1.839411
H	6.438946	1.553821	1.295805

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	1.424231
O1	C17	1.345192
O2	C17	1.211392
C3	C4	1.531982
C3	C8	1.538922
C3	H21	1.095995
C3	C9	1.523291
C4	C5	1.527548
C4	H22	1.095424
C4	H23	1.093344
C5	C6	1.529815
C5	H25	1.093584
C5	H24	1.094415
C6	H26	1.096121
C6	H27	1.094702
C6	C7	1.529979
C7	C10	1.524182
C7	H28	1.096109
C7	C11	1.523838
C8	H30	1.094005
C8	C12	1.489111
C8	H29	1.095145
C9	H33	1.091450
C9	H32	1.092633
C9	H31	1.091414
C10	H35	1.091992
C10	H34	1.091857
C10	H36	1.093063
C11	H39	1.093290
C11	H37	1.091055
C11	H38	1.091813
C12	H40	1.086333
C12	C13	1.337457
C13	C14	1.459586
C13	H41	1.086320
C14	C16	1.351625
C14	C15	1.494924
C15	H43	1.092842
C15	H42	1.083091
C15	H44	1.090389
C16	H45	1.083855
C16	C17	1.459381
C18	H47	1.089628
C18	H46	1.091707
C18	C19	1.457198
C19	C20	1.201090
C20	H48	1.067352

Solvation input


CPCM Dielectric	-0.02676533Eh
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	-853.23216094	Eh
Nuclear Repulsion	1531.81292121	Eh
Electronic Energy	-2385.04508215	Eh
One Electron Energy	-4198.10565135	Eh
Two Electron Energy	1813.06056920	Eh
Potential Energy	-1702.38708743	Eh
Kinetic Energy	849.15492649	Eh
Virial Ratio	2.00480152
Dispersion correction	-0.022542347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.14090	32.79984	-1.34105
y	17.10726	-17.47490	-0.36764
z	-6.54128	7.02752	0.48625
μ [Debye]			3.74432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23216094	Eh
Final Single Point Energy	-853.25470329
CPCM Dielectric	-0.02676533	Eh
Nuclear Repulsion	1531.81292121	Eh
Dispersion correction	-0.022542347	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License