Kinoprene_CONF229_octanol

Title:	Kinoprene_CONF229_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350221
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_CONF229_octanol
O	4.176582	-3.276370	1.490288
O	4.279314	-1.944997	-0.300624
C	-2.995843	0.450134	0.711935
C	-3.153466	1.165778	-0.631401
C	-3.922538	2.480783	-0.555150
C	-4.111863	3.122207	-1.925315
C	-5.024708	4.349827	-1.947787
C	-2.501036	-0.997512	0.533896
C	-2.101252	1.218418	1.678001
C	-4.502437	5.479494	-1.066747
C	-5.217840	4.837363	-3.379262
C	-1.132782	-1.102582	-0.049530
C	-0.083689	-1.628914	0.592038
C	1.273747	-1.721839	0.060771
C	1.518100	-1.200994	-1.319516
C	2.203072	-2.283031	0.865191
C	3.627532	-2.451414	0.582956
C	5.574338	-3.524783	1.387781
C	6.366651	-2.391167	1.846049
C	7.023544	-1.470519	2.248993
H	-3.992086	0.372965	1.163267
H	-2.166655	1.352094	-1.070313
H	-3.672626	0.497981	-1.328322
H	-4.903193	2.297654	-0.100446
H	-3.403227	3.175663	0.110056
H	-4.523382	2.372150	-2.610275
H	-3.132589	3.397477	-2.335870
H	-6.004953	4.045151	-1.560737
H	-3.205378	-1.521802	-0.121860
H	-2.529188	-1.508708	1.499919
H	-2.527740	2.187475	1.940091
H	-1.958752	0.667729	2.610519
H	-1.111955	1.400666	1.251891
H	-5.149184	6.357309	-1.127836
H	-3.500462	5.789624	-1.376286
H	-4.448405	5.194898	-0.014843
H	-5.907269	5.682901	-3.425193
H	-4.270349	5.162762	-3.816772
H	-5.621676	4.050874	-4.020480
H	-1.007418	-0.716244	-1.056423
H	-0.229324	-2.012919	1.598335
H	1.358459	-0.121091	-1.350316
H	0.807709	-1.643545	-2.019331
H	2.518606	-1.401495	-1.683326
H	1.879412	-2.659587	1.828837
H	5.857225	-3.801417	0.369601
H	5.762947	-4.387641	2.026803
H	7.603825	-0.650348	2.608638

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	1.423355
O1	C17	1.343600
O2	C17	1.209128
C3	H21	1.096429
C3	C8	1.540198
C3	C4	1.530210
C3	C9	1.524414
C4	H22	1.095971
C4	H23	1.095983
C4	C5	1.525295
C5	H25	1.093179
C5	H24	1.096347
C5	C6	1.524671
C6	H26	1.095949
C6	C7	1.529981
C6	H27	1.096953
C7	C10	1.524843
C7	H28	1.097049
C7	C11	1.524504
C8	H30	1.093304
C8	H29	1.095899
C8	C12	1.491155
C9	H33	1.092471
C9	H32	1.092316
C9	H31	1.090713
C10	H35	1.093594
C10	H36	1.091062
C10	H34	1.092050
C11	H38	1.093178
C11	H37	1.091951
C11	H39	1.092158
C12	C13	1.337621
C12	H40	1.085729
C13	C14	1.460655
C13	H41	1.086878
C14	C16	1.351175
C14	C15	1.495386
C15	H43	1.090985
C15	H42	1.092073
C15	H44	1.083315
C16	C17	1.461881
C16	H45	1.084050
C18	C19	1.457002
C18	H47	1.090159
C18	H46	1.092356
C19	C20	1.200610
C20	H48	1.067123

Solvation input


CPCM Dielectric	-0.02215301Eh
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	-853.24698762	Eh
Nuclear Repulsion	1416.38542718	Eh
Electronic Energy	-2269.63241481	Eh
One Electron Energy	-3967.20434755	Eh
Two Electron Energy	1697.57193274	Eh
Potential Energy	-1702.38843479	Eh
Kinetic Energy	849.14144716	Eh
Virial Ratio	2.00483493
Dispersion correction	-0.018637757	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.55282	43.12985	-1.42297
y	31.20511	-31.38074	-0.17562
z	-11.49005	11.79095	0.30090
μ [Debye]			3.72374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24698762	Eh
Final Single Point Energy	-853.26562538
CPCM Dielectric	-0.02215301	Eh
Nuclear Repulsion	1416.38542718	Eh
Dispersion correction	-0.018637757	Eh

Report data

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