Kinoprene_CONF46_octanol

Title:	Kinoprene_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350154
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_CONF46_octanol
O	3.375808	-0.169716	0.993900
O	3.161711	-1.503642	-0.782576
C	-4.424577	-0.335297	0.282827
C	-3.695455	0.992977	0.528905
C	-2.817632	1.468751	-0.626353
C	-1.885243	2.599972	-0.214561
C	-0.991407	3.145659	-1.329696
C	-3.579422	-1.543480	0.733250
C	-5.764356	-0.367792	1.009109
C	-0.205101	4.354010	-0.832981
C	-0.040238	2.085425	-1.875648
C	-2.267616	-1.657825	0.037884
C	-1.083746	-1.428500	0.616667
C	0.206086	-1.461685	-0.066281
C	0.225036	-1.912584	-1.491532
C	1.277504	-1.031719	0.635949
C	2.661979	-0.956928	0.172529
C	4.757230	-0.002728	0.696586
C	5.534105	-1.189204	1.033914
C	6.193463	-2.146358	1.334907
H	-4.619992	-0.435809	-0.791647
H	-4.429043	1.775665	0.747442
H	-3.089215	0.900585	1.437952
H	-2.232768	0.634390	-1.016836
H	-3.458618	1.798467	-1.451528
H	-1.247821	2.254545	0.609230
H	-2.483477	3.422372	0.194347
H	-1.638168	3.477815	-2.151147
H	-4.156880	-2.455302	0.546020
H	-3.425902	-1.479575	1.815045
H	-5.631838	-0.240436	2.086568
H	-6.420458	0.432625	0.662703
H	-6.287318	-1.313408	0.851491
H	0.463159	4.077352	-0.013246
H	-0.867033	5.141015	-0.465186
H	0.409900	4.786568	-1.624840
H	0.612301	2.501822	-2.645979
H	0.600399	1.687026	-1.083748
H	-0.569862	1.245313	-2.326990
H	-2.312980	-1.913838	-1.016853
H	-1.061003	-1.158716	1.668858
H	-0.431449	-1.279151	-2.091832
H	-0.161220	-2.930541	-1.574075
H	1.211651	-1.890052	-1.938232
H	1.112491	-0.675082	1.646420
H	5.085191	0.838869	1.306878
H	4.908760	0.270687	-0.350232
H	6.774475	-3.002425	1.598382

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	1.422887
O1	C17	1.343095
O2	C17	1.208658
C3	C8	1.541711
C3	H21	1.096715
C3	C9	1.524319
C3	C4	1.535085
C4	H23	1.096554
C4	H22	1.094765
C4	C5	1.526943
C5	C6	1.522689
C5	H24	1.091193
C5	H25	1.095669
C6	H27	1.096098
C6	H26	1.097387
C6	C7	1.529785
C7	H28	1.097000
C7	C10	1.524833
C7	C11	1.525412
C8	H30	1.094501
C8	H29	1.095414
C8	C12	1.489108
C9	H32	1.091391
C9	H31	1.093023
C9	H33	1.092027
C10	H35	1.092156
C10	H34	1.093196
C10	H36	1.091958
C11	H39	1.090871
C11	H37	1.092064
C11	H38	1.093729
C12	H40	1.086311
C12	C13	1.337583
C13	H41	1.086465
C13	C14	1.459858
C14	C16	1.351271
C14	C15	1.494995
C15	H44	1.083263
C15	H42	1.092049
C15	H43	1.091899
C16	H45	1.084191
C16	C17	1.461890
C18	H46	1.090092
C18	H47	1.092495
C18	C19	1.457755
C19	C20	1.200622
C20	H48	1.067635

Solvation input


CPCM Dielectric	-0.02234785Eh
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	-853.24413429	Eh
Nuclear Repulsion	1533.88610329	Eh
Electronic Energy	-2387.13023758	Eh
One Electron Energy	-4202.26314965	Eh
Two Electron Energy	1815.13291207	Eh
Potential Energy	-1702.39735968	Eh
Kinetic Energy	849.15322539	Eh
Virial Ratio	2.00481763
Dispersion correction	-0.022179100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.20009	29.83082	-1.36927
y	15.69514	-15.17827	0.51687
z	-5.58004	5.85100	0.27096
μ [Debye]			3.78334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24413429	Eh
Final Single Point Energy	-853.26631339
CPCM Dielectric	-0.02234785	Eh
Nuclear Repulsion	1533.88610329	Eh
Dispersion correction	-0.022179100	Eh

Report data

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