Kinoprene_CONF459_octanol

Title:	Kinoprene_CONF459_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350155
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_CONF459_octanol
O	3.834240	-1.998907	-0.834394
O	3.962283	-1.806657	1.386465
C	-3.097390	-0.165372	-1.058483
C	-2.874338	1.044062	-0.149677
C	-3.262470	2.383198	-0.766413
C	-2.890273	3.563367	0.123809
C	-3.137865	4.941409	-0.493298
C	-2.550231	-1.448172	-0.415925
C	-4.566047	-0.357293	-1.417732
C	-4.611289	5.180651	-0.803802
C	-2.604582	6.036082	0.424083
C	-1.080458	-1.410860	-0.171809
C	-0.493417	-1.666650	1.000278
C	0.949637	-1.638476	1.266435
C	1.290705	-1.333888	2.691330
C	1.829546	-1.894183	0.277252
C	3.285504	-1.885273	0.387331
C	5.254348	-2.020312	-0.911502
C	5.809897	-3.286852	-0.453536
C	6.289523	-4.330028	-0.101530
H	-2.538530	0.003128	-1.988015
H	-3.428266	0.895160	0.785413
H	-1.817116	1.086749	0.133023
H	-2.762600	2.491495	-1.736252
H	-4.335250	2.400138	-0.974004
H	-1.829124	3.484521	0.385432
H	-3.438980	3.493266	1.071043
H	-2.580020	4.990790	-1.436661
H	-2.759818	-2.285522	-1.092398
H	-3.085007	-1.659892	0.515388
H	-4.706880	-1.239884	-2.045088
H	-5.176909	-0.491024	-0.521004
H	-4.970363	0.493567	-1.966983
H	-5.222004	5.092587	0.098954
H	-5.002398	4.472158	-1.535488
H	-4.771107	6.181364	-1.210669
H	-2.732662	7.026893	-0.016521
H	-3.127808	6.035433	1.383959
H	-1.540378	5.904722	0.630614
H	-0.467046	-1.143064	-1.029479
H	-1.121935	-1.869394	1.863983
H	1.095863	-2.215849	3.307692
H	0.641571	-0.542828	3.069779
H	2.322319	-1.040804	2.846760
H	1.446824	-2.138256	-0.706399
H	5.695021	-1.187385	-0.359150
H	5.489693	-1.875455	-1.965938
H	6.713306	-5.253333	0.223838

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	1.422361
O1	C17	1.344112
O2	C17	1.209330
C3	H21	1.097609
C3	C9	1.524089
C3	C4	1.529186
C3	C8	1.535526
C4	C5	1.524564
C4	H22	1.096997
C4	H23	1.095199
C5	H24	1.096442
C5	H25	1.092812
C5	C6	1.524410
C6	H27	1.096926
C6	C7	1.530073
C6	H26	1.095765
C7	C10	1.524673
C7	H28	1.097070
C7	C11	1.524561
C8	H30	1.094602
C8	H29	1.096676
C8	C12	1.490375
C9	H33	1.090464
C9	H31	1.091960
C9	H32	1.093233
C10	H36	1.092021
C10	H35	1.091005
C10	H34	1.093479
C11	H37	1.091899
C11	H38	1.093219
C11	H39	1.091989
C12	H40	1.087928
C12	C13	1.335602
C13	C14	1.467664
C13	H41	1.087256
C14	C15	1.496472
C14	C16	1.348373
C15	H44	1.083644
C15	H43	1.091043
C15	H42	1.093490
C16	C17	1.460141
C16	H45	1.083336
C18	H47	1.090049
C18	C19	1.456877
C18	H46	1.092270
C19	C20	1.200902
C20	H48	1.066747

Solvation input


CPCM Dielectric	-0.02234360Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-853.24472304	Eh
Nuclear Repulsion	1432.02654459	Eh
Electronic Energy	-2285.27126762	Eh
One Electron Energy	-3998.55195200	Eh
Two Electron Energy	1713.28068437	Eh
Potential Energy	-1702.39349104	Eh
Kinetic Energy	849.14876801	Eh
Virial Ratio	2.00482360
Dispersion correction	-0.018350292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.43924	40.18435	-1.25488
y	29.98324	-29.69251	0.29073
z	-2.08759	1.32309	-0.76450
μ [Debye]			3.80737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24472304	Eh
Final Single Point Energy	-853.26307333
CPCM Dielectric	-0.0223436	Eh
Nuclear Repulsion	1432.02654459	Eh
Dispersion correction	-0.018350292	Eh

Report data

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