Kinoprene_CONF228_octanol

Title:	Kinoprene_CONF228_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350222
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_CONF228_octanol
O	4.081571	-3.213062	1.602586
O	4.142908	-2.151383	-0.360793
C	-3.040132	0.389252	0.696547
C	-3.114666	1.158787	-0.624147
C	-3.796273	2.519781	-0.524595
C	-3.897745	3.214021	-1.878614
C	-4.695068	4.519957	-1.884237
C	-2.618049	-1.077315	0.478591
C	-2.135961	1.071571	1.716904
C	-4.085205	5.575773	-0.968361
C	-4.815654	5.057099	-3.306425
C	-1.254856	-1.231949	-0.106190
C	-0.207792	-1.734046	0.557863
C	1.147344	-1.860412	0.028164
C	1.381381	-1.441210	-1.387994
C	2.084290	-2.350754	0.869450
C	3.508117	-2.534819	0.594118
C	5.481928	-3.449892	1.514902
C	6.255613	-2.241249	1.767941
C	6.901364	-1.253641	1.991007
H	-4.052450	0.350499	1.115812
H	-2.105132	1.293735	-1.029041
H	-3.655317	0.549813	-1.357585
H	-4.800984	2.391128	-0.105326
H	-3.251554	3.156173	0.177652
H	-4.358379	2.522915	-2.593560
H	-2.888592	3.412293	-2.260303
H	-5.705908	4.298344	-1.520312
H	-3.345636	-1.547669	-0.191571
H	-2.673614	-1.609738	1.431694
H	-1.126205	1.217157	1.326610
H	-2.519142	2.051336	2.004529
H	-2.051547	0.479431	2.630694
H	-3.049615	5.787529	-1.248409
H	-4.087033	5.269015	0.078547
H	-4.638147	6.515545	-1.027467
H	-3.833718	5.304987	-3.718226
H	-5.275631	4.325778	-3.974471
H	-5.423992	5.963004	-3.343771
H	-1.129945	-0.896395	-1.131075
H	-0.352179	-2.063939	1.583366
H	2.382362	-1.658108	-1.740307
H	1.210093	-0.368291	-1.497748
H	0.672257	-1.941625	-2.049283
H	1.769053	-2.644158	1.864311
H	5.754181	-3.881467	0.548966
H	5.698815	-4.195396	2.280015
H	7.473908	-0.376175	2.193007

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	1.422946
O1	C17	1.343827
O2	C17	1.209065
C3	C9	1.524537
C3	H21	1.096391
C3	C8	1.541583
C3	C4	1.530350
C4	H23	1.095940
C4	C5	1.525386
C4	H22	1.096042
C5	C6	1.525003
C5	H25	1.093099
C5	H24	1.096258
C6	C7	1.530106
C6	H27	1.096990
C6	H26	1.095883
C7	H28	1.096974
C7	C10	1.524962
C7	C11	1.525018
C8	H30	1.093145
C8	H29	1.095323
C8	C12	1.491367
C9	H31	1.092306
C9	H33	1.092139
C9	H32	1.090640
C10	H35	1.090926
C10	H34	1.093487
C10	H36	1.091975
C11	H37	1.093264
C11	H39	1.091849
C11	H38	1.092106
C12	C13	1.337689
C12	H40	1.085628
C13	C14	1.460460
C13	H41	1.086892
C14	C15	1.495328
C14	C16	1.351320
C15	H43	1.092035
C15	H42	1.083112
C15	H44	1.091135
C16	C17	1.461838
C16	H45	1.084070
C18	C19	1.457201
C18	H47	1.090052
C18	H46	1.092434
C19	C20	1.200884
C20	H48	1.067032

Solvation input


CPCM Dielectric	-0.02203440Eh
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	-853.24694608	Eh
Nuclear Repulsion	1421.13892824	Eh
Electronic Energy	-2274.38587433	Eh
One Electron Energy	-3976.73573628	Eh
Two Electron Energy	1702.34986195	Eh
Potential Energy	-1702.38843075	Eh
Kinetic Energy	849.14148467	Eh
Virial Ratio	2.00483484
Dispersion correction	-0.018710465	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.71986	41.31051	-1.40935
y	31.52653	-31.60952	-0.08299
z	-11.07139	11.43031	0.35892
μ [Debye]			3.70264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24694608	Eh
Final Single Point Energy	-853.26565655
CPCM Dielectric	-0.0220344	Eh
Nuclear Repulsion	1421.13892824	Eh
Dispersion correction	-0.018710465	Eh

Report data

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