Kinoprene_CONF509_water

Title:	Kinoprene_CONF509_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349931
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_CONF509_water
O	3.395649	-2.625107	0.098589
O	3.598025	-0.487505	0.723556
C	-3.457949	-0.644597	-1.406048
C	-3.058881	0.833060	-1.445055
C	-3.712844	1.721181	-0.388617
C	-3.069157	3.105416	-0.307418
C	-1.733007	3.153858	0.440228
C	-2.947525	-1.359651	-0.144038
C	-4.961604	-0.842911	-1.552836
C	-1.025957	4.480094	0.186582
C	-1.921619	2.939019	1.938038
C	-1.467160	-1.278617	-0.003389
C	-0.826752	-0.728307	1.032641
C	0.628816	-0.590297	1.139514
C	1.077426	0.632123	1.878239
C	1.437360	-1.525503	0.597683
C	2.890102	-1.446534	0.506222
C	4.805438	-2.704901	-0.083999
C	5.247169	-1.998060	-1.279669
C	5.633482	-1.452144	-2.277102
H	-2.973557	-1.126400	-2.263206
H	-1.969859	0.903988	-1.362287
H	-3.304708	1.232862	-2.434219
H	-4.774559	1.834563	-0.622263
H	-3.678651	1.240726	0.593631
H	-3.757147	3.805680	0.178883
H	-2.927513	3.485288	-1.325601
H	-1.087263	2.352759	0.059973
H	-3.234443	-2.414903	-0.214143
H	-3.436826	-0.963688	0.749658
H	-5.211421	-1.901347	-1.646074
H	-5.507221	-0.454964	-0.690572
H	-5.343334	-0.335133	-2.440588
H	-1.635523	5.320573	0.528837
H	-0.824175	4.630860	-0.875543
H	-0.071611	4.531509	0.714515
H	-0.966430	2.969386	2.465585
H	-2.555907	3.721302	2.363766
H	-2.386106	1.978663	2.167729
H	-0.890426	-1.667474	-0.839417
H	-1.410113	-0.278959	1.831859
H	0.396884	0.825076	2.709554
H	1.024651	1.507266	1.222782
H	2.087331	0.565078	2.270416
H	0.991779	-2.418190	0.176659
H	5.024284	-3.767175	-0.186049
H	5.342385	-2.341728	0.794479
H	5.965362	-0.957369	-3.163143

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	1.423801
O1	C17	1.345651
O2	C17	1.211662
C3	C4	1.531093
C3	H21	1.096125
C3	C9	1.523763
C3	C8	1.537694
C4	H23	1.094860
C4	H22	1.094463
C4	C5	1.527248
C5	C6	1.528736
C5	H24	1.093016
C5	H25	1.093991
C6	C7	1.531867
C6	H27	1.095930
C6	H26	1.095531
C7	C11	1.524849
C7	C10	1.524191
C7	H28	1.096968
C8	H29	1.095807
C8	C12	1.489238
C8	H30	1.093112
C9	H33	1.091632
C9	H31	1.091508
C9	H32	1.091650
C10	H35	1.091584
C10	H36	1.091848
C10	H34	1.093213
C11	H39	1.091233
C11	H38	1.093404
C11	H37	1.091611
C12	C13	1.336533
C12	H40	1.087554
C13	H41	1.086726
C13	C14	1.465997
C14	C15	1.497089
C14	C16	1.349791
C15	H43	1.094662
C15	H44	1.085452
C15	H42	1.091537
C16	C17	1.457759
C16	H45	1.082910
C18	H47	1.091756
C18	C19	1.457524
C18	H46	1.089373
C19	C20	1.200889
C20	H48	1.067715

Solvation input


CPCM Dielectric	-0.02720108Eh
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	-853.22941320	Eh
Nuclear Repulsion	1523.94976917	Eh
Electronic Energy	-2377.17918237	Eh
One Electron Energy	-4182.41746499	Eh
Two Electron Energy	1805.23828262	Eh
Potential Energy	-1702.37585165	Eh
Kinetic Energy	849.14643845	Eh
Virial Ratio	2.00480833
Dispersion correction	-0.022736650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.41720	33.04989	-1.36732
y	20.83570	-21.44031	-0.60461
z	0.74114	-0.88295	-0.14182
μ [Debye]			3.81712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2294132	Eh
Final Single Point Energy	-853.25214985
CPCM Dielectric	-0.02720108	Eh
Nuclear Repulsion	1523.94976917	Eh
Dispersion correction	-0.022736650	Eh

Report data

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