Kinoprene_CONF116_octanol

Title:	Kinoprene_CONF116_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350281
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_CONF116_octanol
O	3.694993	-0.419383	1.236679
O	3.391218	-1.449459	-0.719963
C	-4.379624	-0.411816	0.237281
C	-3.970628	1.060589	0.359675
C	-2.925348	1.547123	-0.639301
C	-2.592017	3.024678	-0.453704
C	-1.371926	3.522529	-1.237544
C	-3.340384	-1.385675	0.820663
C	-5.714140	-0.642075	0.940638
C	-0.072189	2.902856	-0.731017
C	-1.522982	3.313827	-2.740826
C	-2.036217	-1.441775	0.103079
C	-0.845860	-1.257925	0.684590
C	0.442883	-1.308540	0.002977
C	0.445224	-1.642085	-1.454447
C	1.533455	-1.013442	0.744603
C	2.925913	-1.004481	0.302911
C	5.091028	-0.343856	0.971874
C	5.750145	-1.633756	1.129135
C	6.310037	-2.684836	1.280984
H	-4.510525	-0.648914	-0.825826
H	-4.867896	1.678372	0.241696
H	-3.616227	1.245660	1.380771
H	-2.016131	0.954115	-0.539615
H	-3.294306	1.371524	-1.654615
H	-2.419046	3.219495	0.610623
H	-3.465019	3.625972	-0.730054
H	-1.306408	4.602168	-1.060364
H	-3.776313	-2.391485	0.785988
H	-3.179286	-1.154197	1.878170
H	-6.036847	-1.682121	0.863964
H	-5.645418	-0.396517	2.003365
H	-6.501233	-0.020219	0.511154
H	0.794431	3.356216	-1.216307
H	-0.023841	1.829566	-0.928405
H	0.045398	3.043228	0.345710
H	-0.706667	3.790050	-3.287640
H	-1.512110	2.254497	-3.006623
H	-2.457412	3.738245	-3.114383
H	-2.092863	-1.659273	-0.959978
H	-0.814990	-1.030147	1.746341
H	1.431821	-1.617424	-1.900059
H	-0.189567	-0.940527	-1.999292
H	0.024945	-2.636222	-1.617630
H	1.381391	-0.740366	1.782592
H	5.487398	0.362694	1.701162
H	5.286368	0.064999	-0.022002
H	6.807633	-3.619068	1.411490

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	1.343781
O1	C18	1.422933
O2	C17	1.208630
C3	C4	1.533047
C3	H21	1.097063
C3	C8	1.539076
C3	C9	1.525996
C4	C5	1.525542
C4	H22	1.095748
C4	H23	1.096580
C5	C6	1.526016
C5	H25	1.094453
C5	H24	1.090079
C6	H27	1.095471
C6	H26	1.095748
C6	C7	1.533259
C7	H28	1.096041
C7	C11	1.525199
C7	C10	1.526395
C8	H29	1.096764
C8	H30	1.094466
C8	C12	1.489606
C9	H32	1.092891
C9	H31	1.091657
C9	H33	1.091181
C10	H34	1.091820
C10	H35	1.092360
C10	H36	1.092187
C11	H38	1.092221
C11	H39	1.092170
C11	H37	1.091863
C12	H40	1.086556
C12	C13	1.337500
C13	H41	1.086348
C13	C14	1.458772
C14	C15	1.495106
C14	C16	1.351458
C15	H42	1.082844
C15	H44	1.091591
C15	H43	1.091787
C16	C17	1.460860
C16	H45	1.084027
C18	H47	1.092296
C18	H46	1.090038
C18	C19	1.457055
C19	C20	1.200544
C20	H48	1.066500

Solvation input


CPCM Dielectric	-0.02214067Eh
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	-853.24372048	Eh
Nuclear Repulsion	1511.17255967	Eh
Electronic Energy	-2364.41628014	Eh
One Electron Energy	-4156.84282800	Eh
Two Electron Energy	1792.42654786	Eh
Potential Energy	-1702.40282740	Eh
Kinetic Energy	849.15910692	Eh
Virial Ratio	2.00481019
Dispersion correction	-0.021206433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.82320	33.50056	-1.32264
y	16.11188	-15.63804	0.47384
z	-7.54744	7.94001	0.39258
μ [Debye]			3.70790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24372048	Eh
Final Single Point Energy	-853.26492691
CPCM Dielectric	-0.02214067	Eh
Nuclear Repulsion	1511.17255967	Eh
Dispersion correction	-0.021206433	Eh

Report data

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