Kinoprene_CONF377_water

Title:	Kinoprene_CONF377_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349963
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_CONF377_water
O	4.156163	-2.075239	1.831443
O	4.222395	-1.434092	-0.310359
C	-3.434798	-0.056541	0.522152
C	-3.554111	1.033802	-0.544113
C	-4.572846	2.114929	-0.200323
C	-4.816721	3.112841	-1.329043
C	-3.599834	3.923638	-1.781962
C	-2.663516	-1.284727	0.005919
C	-2.824714	0.468901	1.816284
C	-3.996068	4.866658	-2.911732
C	-2.969411	4.701967	-0.633253
C	-1.249695	-0.995503	-0.367649
C	-0.195664	-1.449079	0.319727
C	1.204434	-1.208813	-0.014501
C	1.501278	-0.377568	-1.220874
C	2.122152	-1.751845	0.815806
C	3.573859	-1.711861	0.674244
C	5.579011	-2.139402	1.857283
C	6.089033	-3.294218	1.129630
C	6.526708	-4.254079	0.555496
H	-4.446866	-0.413148	0.745884
H	-2.571673	1.487914	-0.711854
H	-3.841929	0.572651	-1.495888
H	-5.525209	1.633972	0.045720
H	-4.268167	2.647720	0.704587
H	-5.599990	3.813254	-1.017131
H	-5.220392	2.574659	-2.193743
H	-2.846660	3.232424	-2.176380
H	-3.188544	-1.675896	-0.871596
H	-2.689306	-2.066658	0.769251
H	-1.841372	0.911893	1.644055
H	-3.452150	1.233514	2.275451
H	-2.701370	-0.330628	2.549564
H	-4.737824	5.594584	-2.573058
H	-4.429826	4.322864	-3.753333
H	-3.136645	5.424822	-3.287945
H	-2.139010	5.317371	-0.984710
H	-3.697920	5.369460	-0.165259
H	-2.575945	4.046017	0.144941
H	-1.097305	-0.376480	-1.246358
H	-0.375880	-2.067791	1.194553
H	2.549926	-0.125226	-1.323514
H	0.932945	0.552513	-1.181760
H	1.187073	-0.899111	-2.127058
H	1.762446	-2.283631	1.689114
H	5.846300	-2.219779	2.910557
H	6.025914	-1.219737	1.474111
H	6.910796	-5.106817	0.041216

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	1.424528
O1	C17	1.345448
O2	C17	1.211279
C3	C9	1.524162
C3	H21	1.096132
C3	C4	1.529707
C3	C8	1.539420
C4	H23	1.096073
C4	C5	1.524745
C4	H22	1.095235
C5	H24	1.094921
C5	H25	1.093416
C5	C6	1.526208
C6	H27	1.095580
C6	C7	1.530798
C6	H26	1.096074
C7	C11	1.524061
C7	C10	1.524030
C7	H28	1.095725
C8	H29	1.094852
C8	H30	1.093049
C8	C12	1.490669
C9	H33	1.091861
C9	H32	1.090478
C9	H31	1.092184
C10	H36	1.091646
C10	H34	1.093059
C10	H35	1.091856
C11	H39	1.091179
C11	H38	1.093293
C11	H37	1.091700
C12	H40	1.085607
C12	C13	1.337609
C13	H41	1.086556
C13	C14	1.459353
C14	C15	1.494798
C14	C16	1.351481
C15	H44	1.091742
C15	H42	1.083455
C15	H43	1.090680
C16	C17	1.459141
C16	H45	1.083906
C18	C19	1.457121
C18	H46	1.089628
C18	H47	1.091937
C19	C20	1.201051
C20	H48	1.067319

Solvation input


CPCM Dielectric	-0.02700379Eh
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	-853.23275414	Eh
Nuclear Repulsion	1444.33780855	Eh
Electronic Energy	-2297.57056269	Eh
One Electron Energy	-4023.06591686	Eh
Two Electron Energy	1725.49535417	Eh
Potential Energy	-1702.38900887	Eh
Kinetic Energy	849.15625473	Eh
Virial Ratio	2.00480065
Dispersion correction	-0.019549992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.35376	40.93214	-1.42162
y	28.57496	-28.37361	0.20135
z	-8.31297	8.80443	0.49146
μ [Debye]			3.85742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23275414	Eh
Final Single Point Energy	-853.25230413
CPCM Dielectric	-0.02700379	Eh
Nuclear Repulsion	1444.33780855	Eh
Dispersion correction	-0.019549992	Eh

Report data

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