Kinoprene_CONF522_octanol

Title:	Kinoprene_CONF522_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350137
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_CONF522_octanol
O	4.207476	-3.227931	1.491957
O	4.281131	-2.051455	-0.405226
C	-2.926587	0.571623	0.679767
C	-3.103567	1.204821	-0.702157
C	-3.855537	2.532033	-0.691048
C	-4.051753	3.090262	-2.096989
C	-4.852584	4.393342	-2.194805
C	-2.450422	-0.889493	0.583853
C	-2.005291	1.389138	1.577730
C	-6.299030	4.222003	-1.742250
C	-4.185461	5.545211	-1.450892
C	-1.102235	-1.050833	-0.032447
C	-0.040312	-1.547712	0.611542
C	1.296960	-1.703700	0.045218
C	1.504659	-1.283756	-1.374752
C	2.239983	-2.232200	0.855578
C	3.647610	-2.465472	0.537644
C	5.592832	-3.525962	1.360554
C	6.429737	-2.375744	1.677067
C	7.128911	-1.440868	1.956153
H	-3.914223	0.533850	1.154439
H	-2.123627	1.351850	-1.170434
H	-3.644514	0.502433	-1.346625
H	-4.825629	2.384062	-0.205219
H	-3.314577	3.259074	-0.079165
H	-4.545899	2.331322	-2.714142
H	-3.067758	3.250243	-2.551928
H	-4.874378	4.661003	-3.257484
H	-3.179025	-1.448458	-0.014129
H	-2.453938	-1.335170	1.582198
H	-1.842365	0.892563	2.536912
H	-1.025974	1.541214	1.117948
H	-2.420988	2.374126	1.793832
H	-6.881723	5.124034	-1.940415
H	-6.372154	4.022510	-0.671029
H	-6.787952	3.397053	-2.265541
H	-4.199701	5.395037	-0.369222
H	-3.142967	5.669707	-1.752508
H	-4.697503	6.488883	-1.650296
H	-1.004722	-0.736978	-1.067259
H	-0.159197	-1.859235	1.646012
H	0.771500	-1.769495	-2.020676
H	2.492986	-1.517422	-1.751786
H	1.349708	-0.207681	-1.477435
H	1.941241	-2.530662	1.854045
H	5.826394	-3.906053	0.363221
H	5.785221	-4.329982	2.071191
H	7.749778	-0.608646	2.202667

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	1.423131
O1	C17	1.343692
O2	C17	1.209034
C3	H21	1.096433
C3	C8	1.539738
C3	C4	1.530351
C3	C9	1.524288
C4	H22	1.095985
C4	C5	1.525475
C4	H23	1.096044
C5	H24	1.094990
C5	C6	1.525382
C5	H25	1.093447
C6	H27	1.095815
C6	H26	1.095923
C6	C7	1.532617
C7	C10	1.525244
C7	H28	1.096086
C7	C11	1.524881
C8	H29	1.095850
C8	H30	1.093313
C8	C12	1.491129
C9	H32	1.092515
C9	H31	1.092319
C9	H33	1.090736
C10	H35	1.092089
C10	H34	1.091998
C10	H36	1.092438
C11	H37	1.092138
C11	H39	1.092001
C11	H38	1.092367
C12	C13	1.337644
C12	H40	1.085748
C13	C14	1.460600
C13	H41	1.086880
C14	C15	1.495261
C14	C16	1.351032
C15	H44	1.092012
C15	H43	1.083303
C15	H42	1.091184
C16	C17	1.461818
C16	H45	1.084095
C18	C19	1.457255
C18	H47	1.090168
C18	H46	1.092563
C19	C20	1.200303
C20	H48	1.067164

Solvation input


CPCM Dielectric	-0.02216103Eh
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	-853.24568124	Eh
Nuclear Repulsion	1421.22412092	Eh
Electronic Energy	-2274.46980215	Eh
One Electron Energy	-3976.90270689	Eh
Two Electron Energy	1702.43290473	Eh
Potential Energy	-1702.39231886	Eh
Kinetic Energy	849.14663762	Eh
Virial Ratio	2.00482725
Dispersion correction	-0.018931461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.66216	44.28606	-1.37609
y	30.62799	-30.71359	-0.08560
z	-9.58902	9.86636	0.27734
μ [Debye]			3.57471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24568124	Eh
Final Single Point Energy	-853.2646127
CPCM Dielectric	-0.02216103	Eh
Nuclear Repulsion	1421.22412092	Eh
Dispersion correction	-0.018931461	Eh

Report data

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