Kinoprene_CONF126_water

Title:	Kinoprene_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350055
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_CONF126_water
O	3.495335	-1.123000	1.200731
O	3.073025	-2.169000	-0.729607
C	-4.324994	-0.328513	-0.370760
C	-3.414168	0.703431	-1.042568
C	-2.742320	1.707024	-0.111265
C	-1.750620	2.589670	-0.859948
C	-1.003622	3.605993	0.004588
C	-3.586747	-1.184378	0.675643
C	-5.556429	0.311309	0.258643
C	-0.096058	2.929941	1.028417
C	-0.189321	4.548126	-0.875183
C	-2.318027	-1.764579	0.153579
C	-1.110164	-1.462990	0.643878
C	0.165764	-1.922660	0.107851
C	0.135827	-2.902558	-1.020079
C	1.277065	-1.405906	0.678441
C	2.661174	-1.632588	0.276042
C	4.892792	-1.214340	0.941142
C	5.318263	-0.284645	-0.097721
C	5.671573	0.503524	-0.932482
H	-4.668436	-1.005970	-1.160591
H	-2.636277	0.174075	-1.603016
H	-3.999704	1.245569	-1.792629
H	-3.493429	2.337668	0.375016
H	-2.225595	1.175440	0.691334
H	-2.284159	3.123970	-1.653763
H	-1.014052	1.953769	-1.366846
H	-1.746245	4.204460	0.546218
H	-4.255889	-1.995109	0.982201
H	-3.384083	-0.592513	1.572221
H	-6.114347	0.897688	-0.473772
H	-6.234161	-0.444808	0.659648
H	-5.289738	0.977680	1.081218
H	0.637552	2.287944	0.532800
H	-0.651372	2.309131	1.732939
H	0.456129	3.667263	1.614359
H	-0.821118	5.068317	-1.597592
H	0.325925	5.305782	-0.281859
H	0.570453	3.999634	-1.438072
H	-2.412060	-2.434232	-0.696919
H	-1.051124	-0.778128	1.485635
H	-0.547966	-3.720546	-0.788114
H	1.106269	-3.328032	-1.247192
H	-0.243730	-2.422505	-1.925669
H	1.147553	-0.734165	1.519644
H	5.186639	-2.234892	0.684250
H	5.378260	-0.960288	1.883440
H	5.984668	1.199510	-1.677886

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	1.424295
O1	C17	1.345568
O2	C17	1.211895
C3	C4	1.531613
C3	C9	1.523795
C3	H21	1.095780
C3	C8	1.540283
C4	C5	1.525091
C4	H23	1.095152
C4	H22	1.095187
C5	H25	1.092589
C5	H24	1.094690
C5	C6	1.524158
C6	H26	1.095574
C6	H27	1.097200
C6	C7	1.529163
C7	H28	1.096820
C7	C10	1.526088
C7	C11	1.524696
C8	H30	1.093265
C8	H29	1.094995
C8	C12	1.489575
C9	H32	1.091714
C9	H33	1.091698
C9	H31	1.091579
C10	H36	1.091734
C10	H35	1.090931
C10	H34	1.093609
C11	H37	1.091623
C11	H39	1.093135
C11	H38	1.091583
C12	C13	1.338014
C12	H40	1.086565
C13	H41	1.086773
C13	C14	1.458291
C14	C16	1.351887
C14	C15	1.494430
C15	H43	1.083682
C15	H44	1.092981
C15	H42	1.091093
C16	C17	1.459132
C16	H45	1.084266
C18	H47	1.090022
C18	H46	1.092642
C18	C19	1.457599
C19	C20	1.201193
C20	H48	1.066795

Solvation input


CPCM Dielectric	-0.02696474Eh
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	-853.23303843	Eh
Nuclear Repulsion	1519.88529131	Eh
Electronic Energy	-2373.11832974	Eh
One Electron Energy	-4174.42777789	Eh
Two Electron Energy	1801.30944815	Eh
Potential Energy	-1702.37992153	Eh
Kinetic Energy	849.14688311	Eh
Virial Ratio	2.00481207
Dispersion correction	-0.021047585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.26744	28.88468	-1.38275
y	18.00360	-17.81603	0.18757
z	-2.06449	2.70460	0.64011
μ [Debye]			3.90225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23303843	Eh
Final Single Point Energy	-853.25408601
CPCM Dielectric	-0.02696474	Eh
Nuclear Repulsion	1519.88529131	Eh
Dispersion correction	-0.021047585	Eh

Report data

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