Kinoprene_CONF421_water

Title:	Kinoprene_CONF421_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/349947
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_CONF421_water
O	3.910876	-3.065766	-0.483631
O	3.665568	-1.888367	1.398210
C	-3.160598	-0.122889	-0.925878
C	-3.072260	1.072035	0.023415
C	-3.067687	2.429987	-0.669607
C	-2.791640	3.570639	0.302858
C	-2.628391	4.946069	-0.344359
C	-3.009958	-1.457958	-0.172462
C	-4.454924	-0.129592	-1.730068
C	-3.898312	5.404967	-1.052224
C	-2.199456	5.972691	0.697616
C	-1.731211	-1.538644	0.595619
C	-0.591190	-2.005714	0.074683
C	0.705387	-1.991167	0.743447
C	0.748812	-1.516543	2.160425
C	1.766750	-2.405860	0.015582
C	3.167412	-2.405539	0.422933
C	5.313536	-3.134169	-0.246485
C	5.971937	-1.849836	-0.448784
C	6.530455	-0.801160	-0.622549
H	-2.320212	-0.057184	-1.627761
H	-3.900652	1.025539	0.740505
H	-2.154701	0.991194	0.615498
H	-2.299055	2.430704	-1.451177
H	-4.020825	2.594854	-1.177859
H	-1.878118	3.338778	0.861463
H	-3.595728	3.619031	1.047264
H	-1.830171	4.871605	-1.092824
H	-3.056565	-2.272671	-0.899554
H	-3.859078	-1.581772	0.506025
H	-5.326493	-0.148913	-1.071402
H	-4.542276	0.749889	-2.368443
H	-4.510794	-1.005945	-2.378447
H	-3.771967	6.401131	-1.480451
H	-4.738244	5.451575	-0.354053
H	-4.183629	4.737840	-1.866475
H	-1.269431	5.679829	1.188642
H	-2.040026	6.955493	0.250158
H	-2.960164	6.084679	1.474505
H	-1.740326	-1.144876	1.606484
H	-0.601030	-2.391667	-0.941209
H	0.001468	-2.046931	2.752601
H	0.495879	-0.455328	2.214380
H	1.713428	-1.656393	2.632440
H	1.581271	-2.766470	-0.989462
H	5.692951	-3.861311	-0.963877
H	5.527722	-3.516622	0.753865
H	7.026994	0.131092	-0.773859

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	1.424209
O1	C17	1.345547
O2	C17	1.211112
C3	C9	1.523826
C3	H21	1.096907
C3	C4	1.528661
C3	C8	1.540369
C4	C5	1.524577
C4	H23	1.094994
C4	H22	1.096637
C5	H24	1.096197
C5	H25	1.092691
C5	C6	1.524132
C6	C7	1.528839
C6	H27	1.096832
C6	H26	1.095592
C7	C11	1.524352
C7	C10	1.524585
C7	H28	1.096768
C8	H29	1.092974
C8	H30	1.093928
C8	C12	1.493872
C9	H31	1.092633
C9	H32	1.090248
C9	H33	1.091564
C10	H35	1.093207
C10	H34	1.091643
C10	H36	1.090628
C11	H38	1.091575
C11	H39	1.093057
C11	H37	1.091706
C12	H40	1.084889
C12	C13	1.337601
C13	C14	1.458962
C13	H41	1.086781
C14	C16	1.352128
C14	C15	1.494985
C15	H43	1.092274
C15	H44	1.082977
C15	H42	1.091104
C16	C17	1.458694
C16	H45	1.083769
C18	H46	1.089652
C18	H47	1.092175
C18	C19	1.457370
C19	C20	1.200774
C20	H48	1.067024

Solvation input


CPCM Dielectric	-0.02667855Eh
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	-853.23283355	Eh
Nuclear Repulsion	1435.34550768	Eh
Electronic Energy	-2288.57834123	Eh
One Electron Energy	-4005.22832353	Eh
Two Electron Energy	1716.64998230	Eh
Potential Energy	-1702.39486641	Eh
Kinetic Energy	849.16203286	Eh
Virial Ratio	2.00479390
Dispersion correction	-0.018504286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.95246	38.67065	-1.28181
y	29.93926	-30.17324	-0.23398
z	-2.38743	1.82584	-0.56159
μ [Debye]			3.60646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.23283355	Eh
Final Single Point Energy	-853.25133784
CPCM Dielectric	-0.02667855	Eh
Nuclear Repulsion	1435.34550768	Eh
Dispersion correction	-0.018504286	Eh

Report data

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