Kinoprene_CONF687_octanol

Title:	Kinoprene_CONF687_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350108
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_CONF687_octanol
O	3.375826	-1.226881	-1.086399
O	3.214456	-2.297405	0.867202
C	-3.734421	-0.233608	-0.625613
C	-3.210629	1.070129	-0.012021
C	-2.872206	2.141756	-1.040362
C	-2.386484	3.457622	-0.437293
C	-1.148392	3.371201	0.459195
C	-3.622905	-1.393619	0.362761
C	-5.179536	-0.089422	-1.091397
C	0.028355	2.700244	-0.240156
C	-0.758306	4.762853	0.944677
C	-2.248931	-1.869380	0.708804
C	-1.113590	-1.534383	0.085475
C	0.221397	-1.992654	0.458843
C	0.342396	-2.942434	1.607286
C	1.249406	-1.503524	-0.270270
C	2.674951	-1.745037	-0.063172
C	4.793773	-1.326590	-1.022031
C	5.361383	-0.393192	-0.056977
C	5.832068	0.395879	0.715787
H	-3.127275	-0.470497	-1.507891
H	-3.957950	1.455685	0.692419
H	-2.320972	0.859015	0.586631
H	-2.117371	1.749041	-1.729902
H	-3.750308	2.354741	-1.657474
H	-3.202878	3.907340	0.138935
H	-2.175899	4.158016	-1.253975
H	-1.400357	2.773733	1.342727
H	-4.180367	-2.260174	-0.015824
H	-4.135028	-1.127172	1.295352
H	-5.525005	-0.989050	-1.604589
H	-5.849483	0.086264	-0.245906
H	-5.301144	0.743840	-1.785089
H	0.294526	3.226497	-1.160924
H	-0.182532	1.662224	-0.504590
H	0.913072	2.691608	0.399997
H	-1.587294	5.256490	1.456621
H	0.079841	4.723235	1.643510
H	-0.459800	5.403600	0.110752
H	-2.211060	-2.559981	1.545701
H	-1.147840	-0.844633	-0.751913
H	-0.351876	-3.774496	1.483970
H	0.072869	-2.443051	2.540685
H	1.339157	-3.350506	1.723118
H	1.014244	-0.845356	-1.099047
H	5.148244	-1.081821	-2.023502
H	5.113873	-2.347327	-0.800718
H	6.250967	1.080443	1.419712

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	1.422905
O1	C17	1.344137
O2	C17	1.209038
C3	H21	1.096885
C3	C9	1.525156
C3	C8	1.528053
C3	C4	1.533161
C4	H23	1.092906
C4	H22	1.096986
C4	C5	1.523286
C5	C6	1.526801
C5	H25	1.094191
C5	H24	1.095202
C6	H27	1.096297
C6	H26	1.095803
C6	C7	1.531023
C7	H28	1.095939
C7	C11	1.524649
C7	C10	1.524470
C8	C12	1.494623
C8	H30	1.096809
C8	H29	1.097729
C9	H32	1.092955
C9	H33	1.091019
C9	H31	1.091808
C10	H34	1.093436
C10	H35	1.091734
C10	H36	1.092060
C11	H39	1.093203
C11	H38	1.091983
C11	H37	1.092239
C12	C13	1.337820
C12	H40	1.085707
C13	C14	1.460002
C13	H41	1.085425
C14	C15	1.495207
C14	C16	1.351908
C15	H44	1.083269
C15	H43	1.092365
C15	H42	1.090664
C16	C17	1.460615
C16	H45	1.084139
C18	H46	1.090186
C18	H47	1.092404
C18	C19	1.457650
C19	C20	1.200559
C20	H48	1.067527

Solvation input


CPCM Dielectric	-0.02242988Eh
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	-853.24438747	Eh
Nuclear Repulsion	1513.80673564	Eh
Electronic Energy	-2367.05112311	Eh
One Electron Energy	-4162.15162181	Eh
Two Electron Energy	1795.10049870	Eh
Potential Energy	-1702.38802618	Eh
Kinetic Energy	849.14363871	Eh
Virial Ratio	2.00482928
Dispersion correction	-0.020830332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.92941	29.58125	-1.34816
y	18.90332	-18.79129	0.11203
z	-0.02102	-0.43036	-0.45137
μ [Debye]			3.62491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24438747	Eh
Final Single Point Energy	-853.26521781
CPCM Dielectric	-0.02242988	Eh
Nuclear Repulsion	1513.80673564	Eh
Dispersion correction	-0.020830332	Eh

Report data

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