Kinoprene_CONF486_water

Title:	Kinoprene_CONF486_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349939
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_CONF486_water
O	3.972842	-2.664535	1.543695
O	3.798475	-2.024923	-0.589906
C	-3.586475	0.150333	0.215293
C	-2.776550	1.337556	0.743422
C	-3.096757	2.683287	0.093180
C	-2.610272	2.774097	-1.350486
C	-2.855671	4.113094	-2.053975
C	-2.943845	-1.183589	0.625715
C	-5.032208	0.203207	0.693130
C	-4.341231	4.415602	-2.219720
C	-2.139383	5.271491	-1.367801
C	-1.619235	-1.398273	-0.021235
C	-0.480953	-1.651377	0.634041
C	0.828221	-1.826360	0.011873
C	0.913586	-1.710395	-1.476338
C	1.865175	-2.075924	0.843091
C	3.268881	-2.239310	0.478625
C	5.372225	-2.857699	1.364168
C	6.092895	-1.594015	1.279242
C	6.700887	-0.558669	1.243180
H	-3.590294	0.181180	-0.880293
H	-2.935678	1.405703	1.825268
H	-1.707123	1.142188	0.611506
H	-4.171653	2.879443	0.145734
H	-2.621439	3.469366	0.686179
H	-3.079104	1.985085	-1.947023
H	-1.535149	2.562383	-1.367375
H	-2.429065	4.015462	-3.058510
H	-3.613183	-1.995687	0.319526
H	-2.855043	-1.240773	1.714857
H	-5.618784	-0.615858	0.273270
H	-5.087485	0.126179	1.781762
H	-5.522138	1.134072	0.404278
H	-4.830584	4.587240	-1.258824
H	-4.863808	3.594288	-2.714521
H	-4.493731	5.312207	-2.823425
H	-1.075962	5.062338	-1.234221
H	-2.222271	6.186699	-1.956923
H	-2.560259	5.483512	-0.382967
H	-1.616185	-1.324988	-1.105289
H	-0.507400	-1.716447	1.718134
H	1.880456	-1.990981	-1.874990
H	0.705321	-0.683820	-1.784893
H	0.158104	-2.338982	-1.948690
H	1.653659	-2.165731	1.902232
H	5.578799	-3.475887	0.488114
H	5.703043	-3.411896	2.242111
H	7.239328	0.361701	1.201091

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	1.424014
O1	C17	1.345642
O2	C17	1.211689
C3	C8	1.536479
C3	H21	1.096027
C3	C9	1.523571
C3	C4	1.531142
C4	C5	1.528509
C4	H22	1.095608
C4	H23	1.095100
C5	H25	1.093387
C5	H24	1.093911
C5	C6	1.526134
C6	C7	1.532328
C6	H26	1.094623
C6	H27	1.095900
C7	C11	1.525053
C7	C10	1.525081
C7	H28	1.095726
C8	H30	1.094251
C8	H29	1.096024
C8	C12	1.489706
C9	H32	1.092753
C9	H31	1.091431
C9	H33	1.090860
C10	H36	1.091612
C10	H35	1.092003
C10	H34	1.091901
C11	H37	1.091995
C11	H38	1.091577
C11	H39	1.091782
C12	C13	1.337585
C12	H40	1.086533
C13	H41	1.086366
C13	C14	1.460017
C14	C16	1.352213
C14	C15	1.495161
C15	H43	1.091988
C15	H42	1.082816
C15	H44	1.090409
C16	H45	1.083782
C16	C17	1.459425
C18	H46	1.091925
C18	H47	1.089660
C18	C19	1.457215
C19	C20	1.201206
C20	H48	1.067132

Solvation input


CPCM Dielectric	-0.02674040Eh
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	-853.23210364	Eh
Nuclear Repulsion	1450.23427074	Eh
Electronic Energy	-2303.46637438	Eh
One Electron Energy	-4035.00291143	Eh
Two Electron Energy	1731.53653704	Eh
Potential Energy	-1702.38275301	Eh
Kinetic Energy	849.15064936	Eh
Virial Ratio	2.00480651
Dispersion correction	-0.019363933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.42913	40.04032	-1.38881
y	26.69412	-26.80713	-0.11301
z	-8.73593	9.14053	0.40460
μ [Debye]			3.68804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23210364	Eh
Final Single Point Energy	-853.25146758
CPCM Dielectric	-0.0267404	Eh
Nuclear Repulsion	1450.23427074	Eh
Dispersion correction	-0.019363933	Eh

Report data

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