Kinoprene_CONF344_octanol

Title:	Kinoprene_CONF344_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350183
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_CONF344_octanol
O	3.983008	-0.660625	0.735465
O	3.489387	-2.402842	-0.570440
C	-4.005417	-0.272846	-0.001895
C	-3.263633	0.897534	-0.655697
C	-2.741760	1.963324	0.302711
C	-1.812058	2.976253	-0.361646
C	-2.404222	3.777110	-1.523892
C	-3.117172	-1.084706	0.956564
C	-5.272993	0.173250	0.717783
C	-3.640264	4.564936	-1.105050
C	-1.347783	4.708595	-2.108181
C	-1.868807	-1.583371	0.314828
C	-0.635320	-1.233731	0.696274
C	0.605556	-1.698715	0.082176
C	0.498383	-2.680088	-1.040470
C	1.755218	-1.191110	0.578715
C	3.118595	-1.515369	0.162321
C	5.368471	-0.867250	0.485442
C	5.889865	-2.008365	1.226510
C	6.328572	-2.932898	1.854352
H	-4.306419	-0.946458	-0.812977
H	-2.423609	0.503783	-1.238509
H	-3.936466	1.358670	-1.385681
H	-3.577829	2.480970	0.781790
H	-2.184893	1.490653	1.117396
H	-0.920183	2.447896	-0.717527
H	-1.457835	3.681131	0.399615
H	-2.700502	3.077635	-2.313957
H	-3.699242	-1.944401	1.307200
H	-2.874883	-0.494178	1.844216
H	-5.051582	0.795183	1.587806
H	-5.922222	0.751384	0.056866
H	-5.848399	-0.684393	1.072529
H	-3.410572	5.251879	-0.285758
H	-4.452413	3.916381	-0.771245
H	-4.027719	5.161720	-1.933577
H	-0.465121	4.156087	-2.437869
H	-1.730381	5.258291	-2.970789
H	-1.016925	5.444517	-1.370399
H	-2.006894	-2.260253	-0.524016
H	-0.525826	-0.548097	1.532520
H	0.041240	-3.607267	-0.688962
H	1.452595	-2.926168	-1.489865
H	-0.152732	-2.286454	-1.822588
H	1.682933	-0.459818	1.375857
H	5.863079	0.045693	0.817142
H	5.571005	-0.981072	-0.581694
H	6.718051	-3.754799	2.411715

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	1.422924
O1	C17	1.343983
O2	C17	1.209146
C3	C4	1.532152
C3	C9	1.524364
C3	H21	1.096453
C3	C8	1.538421
C4	C5	1.525387
C4	H23	1.094636
C4	H22	1.095605
C5	C6	1.527004
C5	H25	1.094180
C5	H24	1.093840
C6	C7	1.530636
C6	H27	1.096287
C6	H26	1.096017
C7	C10	1.524434
C7	H28	1.096015
C7	C11	1.524835
C8	H29	1.095822
C8	H30	1.093322
C8	C12	1.489600
C9	H31	1.092137
C9	H33	1.092011
C9	H32	1.092039
C10	H35	1.091621
C10	H36	1.092122
C10	H34	1.093567
C11	H38	1.092080
C11	H39	1.093330
C11	H37	1.092269
C12	H40	1.086691
C12	C13	1.337625
C13	C14	1.460514
C13	H41	1.086918
C14	C16	1.351272
C14	C15	1.494963
C15	H43	1.083066
C15	H44	1.091149
C15	H42	1.091878
C16	H45	1.084181
C16	C17	1.461959
C18	H46	1.090012
C18	H47	1.092133
C18	C19	1.457113
C19	C20	1.200588
C20	H48	1.066709

Solvation input


CPCM Dielectric	-0.02207968Eh
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	-853.24560713	Eh
Nuclear Repulsion	1476.78818525	Eh
Electronic Energy	-2330.03379237	Eh
One Electron Energy	-4088.00065510	Eh
Two Electron Energy	1757.96686273	Eh
Potential Energy	-1702.39059779	Eh
Kinetic Energy	849.14499066	Eh
Virial Ratio	2.00482911
Dispersion correction	-0.020183204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.62434	37.38022	-1.24411
y	23.33746	-22.74941	0.58806
z	-6.84276	7.05786	0.21511
μ [Debye]			3.54022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24560713	Eh
Final Single Point Energy	-853.26579033
CPCM Dielectric	-0.02207968	Eh
Nuclear Repulsion	1476.78818525	Eh
Dispersion correction	-0.020183204	Eh

Report data

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