Kinoprene_CONF207_octanol

Title:	Kinoprene_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350233
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_CONF207_octanol
O	3.728438	-1.959942	1.407745
O	3.386584	-1.808918	-0.793503
C	-4.054670	-0.154662	0.045385
C	-3.230622	1.119406	0.240689
C	-3.694457	2.302553	-0.600328
C	-2.859225	3.566471	-0.403337
C	-1.356864	3.429890	-0.667711
C	-3.336821	-1.377245	0.643133
C	-5.451697	-0.032324	0.641666
C	-1.061105	2.867517	-2.053202
C	-0.668367	4.777222	-0.479518
C	-2.032123	-1.650696	-0.022120
C	-0.847202	-1.643798	0.597716
C	0.447009	-1.837730	-0.049373
C	0.457313	-2.084349	-1.524179
C	1.538187	-1.763467	0.744091
C	2.936786	-1.845812	0.328201
C	5.132117	-2.015876	1.179953
C	5.676350	-0.720757	0.792414
C	6.137175	0.345767	0.488052
H	-4.157426	-0.330015	-1.033306
H	-3.236757	1.392759	1.303272
H	-2.187290	0.904089	-0.005009
H	-3.687541	2.013611	-1.656563
H	-4.735443	2.545478	-0.368256
H	-3.000516	3.927405	0.621545
H	-3.257456	4.352846	-1.055171
H	-0.935199	2.740439	0.072288
H	-3.985686	-2.251645	0.519094
H	-3.195588	-1.236973	1.719335
H	-6.032795	-0.943026	0.483238
H	-5.403591	0.144503	1.719184
H	-6.015141	0.789877	0.198472
H	0.014507	2.821761	-2.236373
H	-1.500409	3.492225	-2.835813
H	-1.450061	1.855830	-2.183847
H	0.413587	4.694056	-0.600690
H	-1.025014	5.508757	-1.209445
H	-0.855497	5.188707	0.514787
H	-2.083577	-1.839111	-1.091151
H	-0.821060	-1.448267	1.666237
H	0.081489	-1.208457	-2.057421
H	-0.209153	-2.912239	-1.770196
H	1.440588	-2.316696	-1.914262
H	1.384123	-1.615368	1.806904
H	5.384769	-2.773621	0.434654
H	5.566988	-2.330776	2.128582
H	6.531629	1.294664	0.199356

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	C17	1.343560
O1	C18	1.423142
O2	C17	1.209090
C3	C4	1.529852
C3	H21	1.097671
C3	C9	1.523877
C3	C8	1.538609
C4	H22	1.097197
C4	C5	1.523906
C4	H23	1.093284
C5	H25	1.093856
C5	C6	1.527713
C5	H24	1.095065
C6	C7	1.531547
C6	H26	1.095728
C6	H27	1.096294
C7	C10	1.524245
C7	C11	1.524713
C7	H28	1.095784
C8	H29	1.095895
C8	H30	1.094456
C8	C12	1.489823
C9	H31	1.091857
C9	H32	1.092990
C9	H33	1.090827
C10	H35	1.093494
C10	H36	1.091726
C10	H34	1.092056
C11	H38	1.093222
C11	H37	1.091890
C11	H39	1.092236
C12	H40	1.086727
C12	C13	1.337267
C13	H41	1.086579
C13	C14	1.459903
C14	C15	1.495319
C14	C16	1.351210
C15	H44	1.083042
C15	H43	1.090918
C15	H42	1.092144
C16	C17	1.461446
C16	H45	1.084085
C18	H47	1.090033
C18	H46	1.092466
C18	C19	1.457295
C19	C20	1.201028
C20	H48	1.067401

Solvation input


CPCM Dielectric	-0.02210694Eh
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	-853.24642488	Eh
Nuclear Repulsion	1486.93162141	Eh
Electronic Energy	-2340.17804630	Eh
One Electron Energy	-4108.39101809	Eh
Two Electron Energy	1768.21297180	Eh
Potential Energy	-1702.39538701	Eh
Kinetic Energy	849.14896212	Eh
Virial Ratio	2.00482538
Dispersion correction	-0.019850653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69041	33.45190	-1.23851
y	20.84865	-21.00750	-0.15885
z	-6.39811	6.93023	0.53211
μ [Debye]			3.45001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24642488	Eh
Final Single Point Energy	-853.26627554
CPCM Dielectric	-0.02210694	Eh
Nuclear Repulsion	1486.93162141	Eh
Dispersion correction	-0.019850653	Eh

Report data

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