Kinoprene_CONF607_octanol

Title:	Kinoprene_CONF607_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350118
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_CONF607_octanol
O	4.236767	-2.142214	0.260547
O	3.400156	-4.196586	0.491825
C	-2.242276	0.655159	-1.126331
C	-3.460778	1.572566	-1.009155
C	-3.217392	2.889425	-0.279982
C	-4.442502	3.796115	-0.306955
C	-4.294826	5.110354	0.462479
C	-1.771783	0.168552	0.252149
C	-2.550770	-0.521809	-2.044115
C	-3.190279	5.993266	-0.108504
C	-5.619536	5.865371	0.478125
C	-0.547309	-0.678885	0.191374
C	-0.452528	-1.910072	0.701888
C	0.726702	-2.783637	0.660312
C	0.388469	-4.235674	0.784738
C	1.964859	-2.261536	0.542326
C	3.221200	-3.000631	0.437758
C	5.539681	-2.703337	0.127802
C	6.472205	-1.600815	-0.044474
C	7.266434	-0.712759	-0.188797
H	-1.424919	1.233168	-1.575895
H	-3.817929	1.797606	-2.020102
H	-4.275114	1.024927	-0.519525
H	-2.936528	2.703919	0.761755
H	-2.363047	3.395230	-0.740763
H	-5.294915	3.243956	0.104883
H	-4.705644	4.021337	-1.347817
H	-4.033214	4.866168	1.499539
H	-2.582403	-0.375455	0.747666
H	-1.546759	1.037607	0.879870
H	-3.348586	-1.145800	-1.632682
H	-2.875843	-0.177890	-3.027797
H	-1.680420	-1.162366	-2.196182
H	-2.208023	5.522447	-0.049773
H	-3.123297	6.939807	0.431908
H	-3.380989	6.229173	-1.159117
H	-6.418973	5.266550	0.919699
H	-5.547012	6.790386	1.053922
H	-5.931839	6.134236	-0.534524
H	0.306182	-0.239394	-0.320249
H	-1.337946	-2.348341	1.155430
H	-0.058498	-4.416363	1.765941
H	1.232885	-4.903472	0.668525
H	-0.373281	-4.503451	0.049394
H	2.070705	-1.183891	0.516618
H	5.591419	-3.372364	-0.735527
H	5.809293	-3.284754	1.013757
H	7.964374	0.084128	-0.317483

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	1.424804
O1	C17	1.341514
O2	C17	1.210478
C3	C8	1.535694
C3	C9	1.524057
C3	C4	1.529743
C3	H21	1.097394
C4	H22	1.095543
C4	C5	1.524811
C4	H23	1.096717
C5	C6	1.524372
C5	H25	1.094561
C5	H24	1.094766
C6	H27	1.096979
C6	C7	1.530053
C6	H26	1.095946
C7	H28	1.097069
C7	C11	1.524845
C7	C10	1.524985
C8	H30	1.095411
C8	C12	1.490362
C8	H29	1.094799
C9	H32	1.091597
C9	H31	1.093230
C9	H33	1.091305
C10	H35	1.092003
C10	H36	1.093531
C10	H34	1.090847
C11	H38	1.091996
C11	H37	1.092096
C11	H39	1.093288
C12	C13	1.336200
C12	H40	1.087822
C13	C14	1.468138
C13	H41	1.087081
C14	C16	1.348904
C14	C15	1.496093
C15	H43	1.082819
C15	H42	1.093246
C15	H44	1.092107
C16	H45	1.083136
C16	C17	1.461365
C18	H46	1.093440
C18	H47	1.093459
C18	C19	1.454247
C19	C20	1.200113
C20	H48	1.067103

Solvation input


CPCM Dielectric	-0.02052568Eh
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	-853.24480029	Eh
Nuclear Repulsion	1403.95796309	Eh
Electronic Energy	-2257.20276338	Eh
One Electron Energy	-3942.08595156	Eh
Two Electron Energy	1684.88318818	Eh
Potential Energy	-1702.38052361	Eh
Kinetic Energy	849.13572332	Eh
Virial Ratio	2.00483913
Dispersion correction	-0.018006264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.40393	42.45196	-0.95197
y	31.05221	-30.04469	1.00753
z	-4.47939	4.40374	-0.07565
μ [Debye]			3.52851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24480029	Eh
Final Single Point Energy	-853.26280656
CPCM Dielectric	-0.02052568	Eh
Nuclear Repulsion	1403.95796309	Eh
Dispersion correction	-0.018006264	Eh

Report data

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