Kinoprene_CONF303_water

Title:	Kinoprene_CONF303_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349981
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_CONF303_water
O	3.771866	-0.340627	0.287151
O	3.295339	-2.331014	-0.610556
C	-4.266396	-0.435694	0.033361
C	-3.623785	0.512431	-0.983658
C	-2.973362	1.762540	-0.400396
C	-2.210392	2.551199	-1.460486
C	-1.391560	3.737559	-0.940967
C	-3.260465	-0.958021	1.073391
C	-5.458525	0.193666	0.744360
C	-2.260691	4.787218	-0.257217
C	-0.253758	3.293422	-0.025860
C	-2.039058	-1.551921	0.462787
C	-0.804439	-1.072465	0.652281
C	0.417448	-1.619890	0.073159
C	0.291979	-2.825734	-0.800592
C	1.566355	-0.971016	0.369267
C	2.917826	-1.323596	-0.053531
C	5.147970	-0.535618	-0.022341
C	5.768944	-1.527225	0.846939
C	6.300406	-2.327831	1.566939
H	-4.632391	-1.301772	-0.529551
H	-2.869016	-0.041065	-1.552467
H	-4.384603	0.809067	-1.713365
H	-3.734871	2.397301	0.061154
H	-2.287584	1.478799	0.402125
H	-2.916809	2.911038	-2.216470
H	-1.532101	1.867993	-1.983748
H	-0.936729	4.209663	-1.818930
H	-3.764198	-1.724322	1.672382
H	-2.981679	-0.157973	1.764031
H	-6.199946	0.555648	0.029855
H	-5.954281	-0.528193	1.396123
H	-5.158083	1.039161	1.366187
H	-2.693139	4.411153	0.672162
H	-3.084888	5.105499	-0.899087
H	-1.678695	5.676025	-0.006225
H	-0.624623	2.860846	0.905684
H	0.377085	2.543308	-0.507992
H	0.385350	4.136609	0.242695
H	-2.196288	-2.414410	-0.178951
H	-0.679394	-0.202587	1.291503
H	-0.395359	-2.619576	-1.622762
H	-0.136240	-3.656431	-0.236860
H	1.233626	-3.153317	-1.222460
H	1.499243	-0.085412	0.990582
H	5.619492	0.435030	0.129097
H	5.284648	-0.808189	-1.070925
H	6.763094	-3.034135	2.219755

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	1.423892
O1	C17	1.345985
O2	C17	1.211480
C3	C4	1.531737
C3	H21	1.095862
C3	C9	1.524069
C3	C8	1.538306
C4	H23	1.095130
C4	H22	1.095252
C4	C5	1.525129
C5	C6	1.525745
C5	H24	1.093547
C5	H25	1.093088
C6	C7	1.532265
C6	H26	1.095455
C6	H27	1.095743
C7	H28	1.095706
C7	C11	1.526195
C7	C10	1.524692
C8	C12	1.489090
C8	H29	1.095333
C8	H30	1.093061
C9	H32	1.091627
C9	H31	1.091446
C9	H33	1.091694
C10	H34	1.091871
C10	H36	1.091647
C10	H35	1.092063
C11	H38	1.092284
C11	H39	1.091579
C11	H37	1.091988
C12	H40	1.086479
C12	C13	1.337935
C13	C14	1.458789
C13	H41	1.086705
C14	C16	1.352296
C14	C15	1.494404
C15	H44	1.082581
C15	H42	1.091283
C15	H43	1.091432
C16	H45	1.083896
C16	C17	1.459296
C18	H46	1.089690
C18	H47	1.092018
C18	C19	1.457580
C19	C20	1.200759
C20	H48	1.067293

Solvation input


CPCM Dielectric	-0.02664084Eh
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	-853.23210012	Eh
Nuclear Repulsion	1505.86322077	Eh
Electronic Energy	-2359.09532089	Eh
One Electron Energy	-4146.24238342	Eh
Two Electron Energy	1787.14706253	Eh
Potential Energy	-1702.38985298	Eh
Kinetic Energy	849.15775286	Eh
Virial Ratio	2.00479810
Dispersion correction	-0.021089871	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.38173	34.03686	-1.34487
y	19.54034	-18.84500	0.69534
z	-2.55050	2.71546	0.16496
μ [Debye]			3.87104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23210012	Eh
Final Single Point Energy	-853.25318999
CPCM Dielectric	-0.02664084	Eh
Nuclear Repulsion	1505.86322077	Eh
Dispersion correction	-0.021089871	Eh

Report data

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