Kinoprene_CONF307_octanol

Title:	Kinoprene_CONF307_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350194
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_CONF307_octanol
O	3.575659	-1.256013	1.090241
O	3.114642	-2.256483	-0.853098
C	-4.258220	-0.227767	-0.413493
C	-3.347316	0.798445	-1.094938
C	-2.658616	1.798271	-0.171192
C	-1.672168	2.674743	-0.936482
C	-0.826930	3.630575	-0.088142
C	-3.511899	-1.099605	0.613827
C	-5.474807	0.418572	0.237959
C	-1.678234	4.646240	0.666127
C	0.105691	2.887622	0.864569
C	-2.260710	-1.694399	0.065393
C	-1.041003	-1.438431	0.551394
C	0.218411	-1.918585	-0.008325
C	0.150376	-2.853278	-1.172405
C	1.349172	-1.463614	0.575292
C	2.725795	-1.725446	0.161048
C	4.968109	-1.385167	0.826944
C	5.424081	-0.415607	-0.160845
C	5.800688	0.399189	-0.958170
H	-4.621557	-0.896016	-1.202927
H	-2.580220	0.263517	-1.665359
H	-3.937652	1.344474	-1.838963
H	-3.406300	2.422596	0.326288
H	-2.130646	1.262931	0.622535
H	-2.219780	3.257825	-1.685405
H	-0.992957	2.025682	-1.500666
H	-0.196255	4.188249	-0.789946
H	-4.186151	-1.903836	0.928485
H	-3.285494	-0.517423	1.511305
H	-6.156666	-0.334231	0.639021
H	-5.193369	1.073720	1.064865
H	-6.036526	1.018540	-0.480901
H	-2.359990	5.175539	-0.003409
H	-1.053971	5.396626	1.155725
H	-2.281531	4.173018	1.443934
H	-0.443009	2.370897	1.655186
H	0.705334	2.140584	0.339238
H	0.798332	3.576496	1.352722
H	-2.378782	-2.339250	-0.801329
H	-0.956274	-0.781769	1.413193
H	-0.493467	-3.701221	-0.932907
H	1.117510	-3.237555	-1.473389
H	-0.296783	-2.353051	-2.034326
H	1.246825	-0.817663	1.439950
H	5.223557	-2.399539	0.512666
H	5.462536	-1.202190	1.781348
H	6.135556	1.118918	-1.670848

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	1.422998
O1	C17	1.343888
O2	C17	1.209006
C3	C9	1.523886
C3	C4	1.532065
C3	H21	1.096256
C3	C8	1.540287
C4	H22	1.095429
C4	C5	1.525538
C4	H23	1.095544
C5	H24	1.093755
C5	C6	1.525435
C5	H25	1.093318
C6	H27	1.095861
C6	H26	1.095787
C6	C7	1.532228
C7	H28	1.096029
C7	C11	1.526244
C7	C10	1.524866
C8	H30	1.093463
C8	H29	1.095634
C8	C12	1.489978
C9	H33	1.091902
C9	H31	1.092014
C9	H32	1.091879
C10	H35	1.092012
C10	H36	1.092195
C10	H34	1.092349
C11	H38	1.092525
C11	H39	1.092059
C11	H37	1.092315
C12	H40	1.086729
C12	C13	1.337685
C13	C14	1.459437
C13	H41	1.086776
C14	C16	1.351380
C14	C15	1.494444
C15	H43	1.083332
C15	H44	1.092285
C15	H42	1.091284
C16	C17	1.461248
C16	H45	1.084141
C18	H47	1.090333
C18	H46	1.092234
C18	C19	1.457287
C19	C20	1.200605
C20	H48	1.066797

Solvation input


CPCM Dielectric	-0.02206325Eh
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	-853.24484786	Eh
Nuclear Repulsion	1518.97306722	Eh
Electronic Energy	-2372.21791508	Eh
One Electron Energy	-4172.52888450	Eh
Two Electron Energy	1800.31096942	Eh
Potential Energy	-1702.39360105	Eh
Kinetic Energy	849.14875318	Eh
Virial Ratio	2.00482377
Dispersion correction	-0.021313008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.31593	31.12282	-1.19311
y	18.95009	-18.74371	0.20638
z	0.23633	0.29244	0.52877
μ [Debye]			3.35835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24484786	Eh
Final Single Point Energy	-853.26616087
CPCM Dielectric	-0.02206325	Eh
Nuclear Repulsion	1518.97306722	Eh
Dispersion correction	-0.021313008	Eh

Report data

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