Kinoprene_CONF66_octanol

Title:	Kinoprene_CONF66_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350112
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_CONF66_octanol
O	3.580899	-1.608720	1.232745
O	3.189141	-1.724671	-0.962734
C	-4.309737	-0.202265	-0.241573
C	-3.504068	1.054847	-0.588990
C	-2.969787	1.848876	0.597450
C	-2.328536	3.177950	0.199562
C	-1.126155	3.095046	-0.744042
C	-3.497512	-1.229217	0.563804
C	-5.611968	0.118965	0.483130
C	-0.640773	4.496343	-1.097905
C	0.010941	2.269509	-0.153693
C	-2.212305	-1.593466	-0.096466
C	-1.013678	-1.479401	0.485565
C	0.271713	-1.756033	-0.148036
C	0.267116	-2.244486	-1.561008
C	1.374022	-1.528926	0.599299
C	2.764940	-1.641228	0.166356
C	4.980816	-1.661154	0.983430
C	5.486847	-0.410942	0.431474
C	5.922599	0.620575	-0.001901
H	-4.572715	-0.676935	-1.194425
H	-2.671398	0.767915	-1.238999
H	-4.138924	1.709586	-1.196797
H	-3.785274	2.067592	1.293035
H	-2.253494	1.246126	1.163607
H	-2.018145	3.704901	1.109392
H	-3.094884	3.809236	-0.264470
H	-1.445038	2.612754	-1.675051
H	-4.109232	-2.132229	0.673738
H	-3.308113	-0.859445	1.575429
H	-5.437319	0.543027	1.473804
H	-6.212912	0.835630	-0.080284
H	-6.217458	-0.779415	0.619683
H	-0.292111	5.030864	-0.210339
H	-1.435297	5.094504	-1.549337
H	0.188249	4.464871	-1.808022
H	0.352609	2.689719	0.796336
H	-0.281741	1.234867	0.032075
H	0.870349	2.241329	-0.826992
H	-2.289791	-1.951991	-1.119444
H	-0.969519	-1.115713	1.508634
H	-0.447742	-3.059699	-1.677959
H	1.235732	-2.597494	-1.894844
H	-0.049547	-1.446336	-2.236338
H	1.235921	-1.216264	1.628224
H	5.238127	-2.497887	0.329927
H	5.440772	-1.849339	1.953726
H	6.305601	1.536553	-0.393006

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	1.343142
O1	C18	1.422911
O2	C17	1.209030
C3	C9	1.524529
C3	H21	1.096538
C3	C8	1.537196
C3	C4	1.533014
C4	H23	1.095972
C4	C5	1.524329
C4	H22	1.094615
C5	C6	1.528383
C5	H24	1.093935
C5	H25	1.094037
C6	H27	1.095964
C6	H26	1.096271
C6	C7	1.530680
C7	H28	1.095933
C7	C11	1.524143
C7	C10	1.524614
C8	H29	1.096229
C8	H30	1.093613
C8	C12	1.490098
C9	H32	1.091869
C9	H31	1.091680
C9	H33	1.091948
C10	H36	1.092032
C10	H34	1.093184
C10	H35	1.092179
C11	H37	1.093558
C11	H38	1.091172
C11	H39	1.092112
C12	C13	1.337340
C12	H40	1.086751
C13	H41	1.086687
C13	C14	1.459522
C14	C15	1.495024
C14	C16	1.350989
C15	H44	1.092424
C15	H42	1.090537
C15	H43	1.083641
C16	C17	1.461063
C16	H45	1.084212
C18	H47	1.090159
C18	H46	1.092427
C18	C19	1.457310
C19	C20	1.200717
C20	H48	1.067085

Solvation input


CPCM Dielectric	-0.02241232Eh
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	-853.24553973	Eh
Nuclear Repulsion	1526.36528531	Eh
Electronic Energy	-2379.61082504	Eh
One Electron Energy	-4187.36465527	Eh
Two Electron Energy	1807.75383022	Eh
Potential Energy	-1702.39584156	Eh
Kinetic Energy	849.15030183	Eh
Virial Ratio	2.00482275
Dispersion correction	-0.022002577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.96853	30.70643	-1.26210
y	18.01652	-18.16827	-0.15175
z	-2.96843	3.49241	0.52398
μ [Debye]			3.49484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24553973	Eh
Final Single Point Energy	-853.2675423
CPCM Dielectric	-0.02241232	Eh
Nuclear Repulsion	1526.36528531	Eh
Dispersion correction	-0.022002577	Eh

Report data

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