Kinoprene_CONF193_water

Title:	Kinoprene_CONF193_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350018
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_CONF193_water
O	4.206678	-3.497790	0.319884
O	4.900686	-1.373788	0.364643
C	-2.589539	0.982292	0.069053
C	-4.038008	1.054424	0.556274
C	-5.035053	1.676938	-0.416353
C	-4.706873	3.116422	-0.793728
C	-5.802552	3.826186	-1.589985
C	-1.723048	0.350768	1.168439
C	-2.461291	0.212134	-1.238294
C	-5.458294	5.299629	-1.771962
C	-6.044125	3.164644	-2.942254
C	-0.266991	0.376121	0.859392
C	0.510602	-0.711041	0.810000
C	1.945506	-0.711870	0.544373
C	2.597958	0.599889	0.248043
C	2.566591	-1.912153	0.585443
C	3.991101	-2.172862	0.409925
C	5.554427	-3.931203	0.166548
C	6.323783	-3.783773	1.395357
C	6.966238	-3.694189	2.405978
H	-2.222337	2.002060	-0.094977
H	-4.371470	0.040204	0.803295
H	-4.062276	1.617856	1.495377
H	-5.112798	1.056883	-1.313150
H	-6.026529	1.650435	0.047655
H	-3.775555	3.153076	-1.370834
H	-4.514978	3.683884	0.124269
H	-6.731801	3.764368	-1.010633
H	-2.052255	-0.676183	1.354311
H	-1.888223	0.909340	2.096962
H	-2.833938	-0.809799	-1.128651
H	-3.023948	0.683992	-2.044782
H	-1.422880	0.148797	-1.567635
H	-5.316015	5.799088	-0.811701
H	-6.246672	5.832480	-2.306809
H	-4.535069	5.418419	-2.344687
H	-6.808360	3.697322	-3.511534
H	-5.130464	3.159703	-3.542773
H	-6.378170	2.131036	-2.843859
H	0.157843	1.358272	0.670890
H	0.059923	-1.680690	1.002364
H	2.579759	1.239201	1.132917
H	2.043756	1.126427	-0.529570
H	3.626618	0.506135	-0.076905
H	1.959849	-2.790124	0.774365
H	6.047393	-3.410184	-0.657000
H	5.490384	-4.984858	-0.103231
H	7.536194	-3.607313	3.303995

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	C17	1.345368
O1	C18	1.424004
O2	C17	1.211575
C3	H21	1.096207
C3	C4	1.529918
C3	C9	1.522743
C3	C8	1.535669
C4	H23	1.095426
C4	H22	1.095837
C4	C5	1.525656
C5	C6	1.523886
C5	H24	1.093050
C5	H25	1.095003
C6	H27	1.096155
C6	H26	1.096243
C6	C7	1.529151
C7	C10	1.524029
C7	H28	1.096802
C7	C11	1.524673
C8	H29	1.094328
C8	C12	1.488709
C8	H30	1.096102
C9	H32	1.090713
C9	H31	1.093268
C9	H33	1.091226
C10	H34	1.091698
C10	H36	1.092918
C10	H35	1.091573
C11	H38	1.093354
C11	H37	1.091733
C11	H39	1.090694
C12	H40	1.086571
C12	C13	1.337539
C13	C14	1.459283
C13	H41	1.086432
C14	C15	1.494730
C14	C16	1.352077
C15	H43	1.090442
C15	H44	1.082831
C15	H42	1.091812
C16	H45	1.083818
C16	C17	1.458768
C18	H47	1.089528
C18	H46	1.092112
C18	C19	1.457263
C19	C20	1.200887
C20	H48	1.067161

Solvation input


CPCM Dielectric	-0.02684540Eh
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	-853.23433855	Eh
Nuclear Repulsion	1411.64134920	Eh
Electronic Energy	-2264.87568775	Eh
One Electron Energy	-3957.70736238	Eh
Two Electron Energy	1692.83167463	Eh
Potential Energy	-1702.39894211	Eh
Kinetic Energy	849.16460356	Eh
Virial Ratio	2.00479263
Dispersion correction	-0.018875097	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.56400	48.00172	-1.56228
y	29.19394	-29.09496	0.09898
z	-12.05291	11.97576	-0.07715
μ [Debye]			3.98379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23433855	Eh
Final Single Point Energy	-853.25321365
CPCM Dielectric	-0.0268454	Eh
Nuclear Repulsion	1411.6413492	Eh
Dispersion correction	-0.018875097	Eh

Report data

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