Kinoprene_CONF670_octanol

Title:	Kinoprene_CONF670_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350110
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_CONF670_octanol
O	3.455410	-1.425770	-0.952894
O	3.202423	-2.685284	0.874422
C	-3.620923	-0.215585	-0.487175
C	-3.068172	0.955323	0.334783
C	-2.615397	2.145488	-0.502465
C	-2.058355	3.278845	0.350928
C	-1.609624	4.517055	-0.428054
C	-3.582840	-1.519557	0.308930
C	-5.045026	0.064404	-0.955687
C	-1.210508	5.630734	0.533413
C	-0.464604	4.210237	-1.387605
C	-2.237276	-2.099587	0.604997
C	-1.074050	-1.712987	0.069447
C	0.236368	-2.265883	0.399178
C	0.302217	-3.385467	1.387519
C	1.298876	-1.701078	-0.216131
C	2.708977	-2.018913	-0.005737
C	4.864078	-1.612907	-0.884640
C	5.470528	-0.866412	0.210423
C	5.988807	-0.237154	1.092474
H	-2.998446	-0.338143	-1.381521
H	-3.834098	1.274932	1.051401
H	-2.219303	0.620029	0.937715
H	-1.855796	1.801164	-1.211386
H	-3.446582	2.524465	-1.106576
H	-1.212231	2.905433	0.941080
H	-2.821824	3.579234	1.077318
H	-2.462963	4.871631	-1.019215
H	-4.163259	-2.291592	-0.212593
H	-4.108976	-1.379747	1.261166
H	-5.414800	-0.728211	-1.609178
H	-5.730112	0.138639	-0.107174
H	-5.111454	1.000333	-1.512910
H	-0.361882	5.330243	1.153887
H	-2.029821	5.895956	1.204957
H	-0.919478	6.537338	-0.001157
H	-0.744870	3.482190	-2.150136
H	-0.136210	5.110789	-1.910922
H	0.399832	3.809705	-0.850679
H	-2.247552	-2.913960	1.323134
H	-1.062830	-0.898720	-0.648033
H	0.075991	-3.018063	2.391011
H	1.271505	-3.868438	1.421742
H	-0.444092	-4.144931	1.152952
H	1.108780	-0.917888	-0.941245
H	5.250659	-1.248711	-1.836589
H	5.121044	-2.672035	-0.808787
H	6.446364	0.318239	1.879373

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	1.422682
O1	C17	1.343907
O2	C17	1.209223
C3	C8	1.528259
C3	H21	1.096519
C3	C9	1.525112
C3	C4	1.533680
C4	H23	1.093859
C4	C5	1.523969
C4	H22	1.096510
C5	C6	1.524163
C5	H25	1.095190
C5	H24	1.094587
C6	H27	1.095792
C6	H26	1.097106
C6	C7	1.530143
C7	H28	1.096988
C7	C10	1.524465
C7	C11	1.525105
C8	H30	1.096868
C8	C12	1.494869
C8	H29	1.097684
C9	H33	1.091271
C9	H32	1.093082
C9	H31	1.091798
C10	H35	1.092057
C10	H36	1.091968
C10	H34	1.093366
C11	H38	1.092107
C11	H37	1.090896
C11	H39	1.093602
C12	C13	1.337673
C12	H40	1.085831
C13	C14	1.460004
C13	H41	1.085327
C14	C15	1.494865
C14	C16	1.351493
C15	H43	1.083490
C15	H42	1.092319
C15	H44	1.090314
C16	C17	1.460709
C16	H45	1.084119
C18	H46	1.090087
C18	H47	1.092491
C18	C19	1.457463
C19	C20	1.201080
C20	H48	1.066316

Solvation input


CPCM Dielectric	-0.02254334Eh
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	-853.24549329	Eh
Nuclear Repulsion	1472.55493305	Eh
Electronic Energy	-2325.80042634	Eh
One Electron Energy	-4079.63251403	Eh
Two Electron Energy	1753.83208769	Eh
Potential Energy	-1702.38887693	Eh
Kinetic Energy	849.14338364	Eh
Virial Ratio	2.00483088
Dispersion correction	-0.018993335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.84743	30.50713	-1.34030
y	23.44979	-23.22262	0.22718
z	-1.64074	1.08115	-0.55959
μ [Debye]			3.73666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24549329	Eh
Final Single Point Energy	-853.26448663
CPCM Dielectric	-0.02254334	Eh
Nuclear Repulsion	1472.55493305	Eh
Dispersion correction	-0.018993335	Eh

Report data

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