Kinoprene_CONF183_water

Title:	Kinoprene_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350025
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_CONF183_water
O	4.236987	-0.907690	0.922742
O	3.715110	-2.504791	-0.551027
C	-3.784458	-0.217722	0.080382
C	-3.087332	1.082914	-0.318927
C	-3.849489	1.916215	-1.343533
C	-3.046106	3.094239	-1.889377
C	-2.594286	4.129008	-0.856253
C	-2.871464	-1.084956	0.961086
C	-5.096395	0.040629	0.811824
C	-1.776912	5.222698	-1.534676
C	-3.772362	4.732724	-0.101326
C	-1.631393	-1.535855	0.269358
C	-0.393074	-1.249046	0.685679
C	0.841832	-1.703052	0.053735
C	0.726449	-2.532824	-1.184206
C	1.995748	-1.314622	0.641250
C	3.355603	-1.662416	0.241673
C	5.621086	-1.143433	0.684430
C	6.080955	-2.374017	1.315355
C	6.476345	-3.373690	1.850730
H	-4.004614	-0.782446	-0.834193
H	-2.903329	1.671127	0.587509
H	-2.100079	0.850299	-0.732439
H	-4.128132	1.272007	-2.183884
H	-4.791708	2.274609	-0.920532
H	-3.642172	3.605948	-2.653586
H	-2.161673	2.706300	-2.406584
H	-1.943561	3.632882	-0.127545
H	-3.435467	-1.972770	1.268258
H	-2.617625	-0.539668	1.875234
H	-5.805726	0.597118	0.198773
H	-5.580285	-0.894716	1.098877
H	-4.924701	0.617311	1.724198
H	-2.376908	5.761905	-2.272116
H	-0.910195	4.810114	-2.054991
H	-1.408749	5.953548	-0.812239
H	-4.478003	5.205442	-0.789740
H	-4.322525	3.984864	0.471929
H	-3.438802	5.497142	0.603052
H	-1.780606	-2.136368	-0.623871
H	-0.274760	-0.643288	1.579783
H	1.681677	-2.769466	-1.635976
H	0.120215	-2.011353	-1.926279
H	0.212825	-3.470467	-0.964290
H	1.926698	-0.672584	1.511617
H	6.140436	-0.289905	1.118984
H	5.844931	-1.155016	-0.384205
H	6.828837	-4.264568	2.321043

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	1.424113
O1	C17	1.345475
O2	C17	1.211286
C3	C9	1.524117
C3	C4	1.528753
C3	H21	1.097192
C3	C8	1.536650
C4	H22	1.096119
C4	H23	1.095340
C4	C5	1.524825
C5	H25	1.093230
C5	C6	1.526797
C5	H24	1.094914
C6	H27	1.095546
C6	H26	1.095973
C6	C7	1.530436
C7	H28	1.095719
C7	C11	1.523893
C7	C10	1.524636
C8	H29	1.095750
C8	H30	1.094276
C8	C12	1.489823
C9	H33	1.092917
C9	H32	1.091522
C9	H31	1.090258
C10	H35	1.091857
C10	H36	1.091605
C10	H34	1.092958
C11	H39	1.091671
C11	H37	1.093300
C11	H38	1.091144
C12	C13	1.337541
C12	H40	1.086618
C13	H41	1.086445
C13	C14	1.459612
C14	C15	1.494768
C14	C16	1.351878
C15	H44	1.091488
C15	H42	1.082846
C15	H43	1.090928
C16	H45	1.083752
C16	C17	1.459393
C18	H46	1.089528
C18	H47	1.091889
C18	C19	1.457355
C19	C20	1.200960
C20	H48	1.067290

Solvation input


CPCM Dielectric	-0.02663047Eh
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	-853.23399205	Eh
Nuclear Repulsion	1448.72741611	Eh
Electronic Energy	-2301.96140816	Eh
One Electron Energy	-4031.90397285	Eh
Two Electron Energy	1729.94256470	Eh
Potential Energy	-1702.38862261	Eh
Kinetic Energy	849.15463056	Eh
Virial Ratio	2.00480403
Dispersion correction	-0.019121808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.50099	40.23144	-1.26955
y	25.43273	-24.76084	0.67189
z	-6.84486	7.14309	0.29823
μ [Debye]			3.72886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23399205	Eh
Final Single Point Energy	-853.25311386
CPCM Dielectric	-0.02663047	Eh
Nuclear Repulsion	1448.72741611	Eh
Dispersion correction	-0.019121808	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License