Kinoprene_CONF130_octanol

Title:	Kinoprene_CONF130_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350270
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_CONF130_octanol
O	3.407822	-1.437223	1.365281
O	3.039379	-1.392183	-0.835972
C	-4.366032	-0.084888	0.113187
C	-3.570107	1.165718	0.512413
C	-2.481904	1.598499	-0.466973
C	-1.686924	2.794974	0.050205
C	-0.411705	3.132932	-0.730976
C	-3.667809	-1.392303	0.535441
C	-5.762339	-0.051434	0.726605
C	0.654561	2.049162	-0.591613
C	-0.692126	3.433851	-2.199229
C	-2.342630	-1.608834	-0.105281
C	-1.178464	-1.658707	0.551383
C	0.131477	-1.738487	-0.085167
C	0.175463	-1.957725	-1.564128
C	1.208909	-1.565574	0.712374
C	2.602695	-1.467090	0.289137
C	4.801836	-1.281702	1.127619
C	5.137153	0.072352	0.705877
C	5.430120	1.188890	0.375682
H	-4.476628	-0.095350	-0.977999
H	-4.266408	2.002486	0.635159
H	-3.128199	1.003530	1.502948
H	-1.805737	0.765410	-0.663539
H	-2.946651	1.843430	-1.427188
H	-1.408651	2.610911	1.094023
H	-2.338966	3.675378	0.067292
H	-0.005478	4.046005	-0.280780
H	-4.323017	-2.227063	0.263063
H	-3.569007	-1.409446	1.624824
H	-5.712481	-0.001186	1.817218
H	-6.324566	0.818865	0.383897
H	-6.339575	-0.940512	0.465003
H	1.596833	2.363750	-1.045265
H	0.359758	1.119365	-1.082642
H	0.857683	1.819398	0.456596
H	-1.458799	4.203652	-2.312996
H	0.206409	3.790634	-2.706644
H	-1.033590	2.546698	-2.737092
H	-2.355755	-1.693526	-1.188155
H	-1.182272	-1.552442	1.632513
H	-0.176115	-1.067341	-2.090851
H	-0.490826	-2.773789	-1.844867
H	1.167037	-2.190860	-1.932452
H	1.041613	-1.446026	1.776790
H	5.165858	-2.008938	0.398606
H	5.284664	-1.501745	2.079914
H	5.690592	2.179890	0.078079

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	1.422654
O1	C17	1.344324
O2	C17	1.209204
C3	C8	1.541151
C3	H21	1.096826
C3	C9	1.525475
C3	C4	1.535218
C4	H23	1.096698
C4	H22	1.095483
C4	C5	1.526657
C5	H24	1.090815
C5	C6	1.526767
C5	H25	1.094529
C6	H27	1.095702
C6	H26	1.095843
C6	C7	1.533181
C7	C11	1.524780
C7	C10	1.526729
C7	H28	1.096084
C8	H30	1.093989
C8	H29	1.095587
C8	C12	1.487787
C9	H31	1.092908
C9	H33	1.091832
C9	H32	1.091315
C10	H36	1.092150
C10	H34	1.092082
C10	H35	1.092035
C11	H38	1.091847
C11	H37	1.092394
C11	H39	1.092216
C12	H40	1.086260
C12	C13	1.337527
C13	H41	1.086347
C13	C14	1.458597
C14	C15	1.495769
C14	C16	1.351603
C15	H44	1.083159
C15	H43	1.090282
C15	H42	1.092624
C16	C17	1.459955
C16	H45	1.084095
C18	C19	1.457315
C18	H47	1.090141
C18	H46	1.092174
C19	C20	1.200631
C20	H48	1.067002

Solvation input


CPCM Dielectric	-0.02260858Eh
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	-853.24303318	Eh
Nuclear Repulsion	1550.09057724	Eh
Electronic Energy	-2403.33361042	Eh
One Electron Energy	-4234.95366862	Eh
Two Electron Energy	1831.62005820	Eh
Potential Energy	-1702.39815116	Eh
Kinetic Energy	849.15511798	Eh
Virial Ratio	2.00481410
Dispersion correction	-0.022871227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.77095	28.54487	-1.22608
y	14.63629	-14.71762	-0.08133
z	-5.81412	6.31910	0.50498
μ [Debye]			3.37675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24303318	Eh
Final Single Point Energy	-853.2659044
CPCM Dielectric	-0.02260858	Eh
Nuclear Repulsion	1550.09057724	Eh
Dispersion correction	-0.022871227	Eh

Report data

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