Kinoprene_CONF23_octanol

Title:	Kinoprene_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350220
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_CONF23_octanol
O	3.343340	-1.448999	1.224836
O	2.925482	-1.421116	-0.967139
C	-4.399169	-0.094165	0.087843
C	-3.556904	1.127247	0.483331
C	-2.470461	1.531543	-0.509516
C	-1.626268	2.696585	-0.004578
C	-0.417746	3.043654	-0.878888
C	-3.740496	-1.427854	0.494344
C	-5.785475	-0.017363	0.719809
C	0.178879	4.381838	-0.456158
C	0.649524	1.953386	-0.836147
C	-2.426400	-1.678990	-0.157605
C	-1.256626	-1.734619	0.488835
C	0.046877	-1.821352	-0.160431
C	0.075611	-2.080283	-1.633489
C	1.131677	-1.612313	0.618060
C	2.515751	-1.496933	0.167813
C	4.730359	-1.281638	0.954698
C	5.045424	0.068312	0.503861
C	5.315426	1.182795	0.148397
H	-4.524282	-0.093745	-1.001871
H	-4.223511	1.985270	0.622653
H	-3.104814	0.943613	1.465505
H	-1.827763	0.677683	-0.724733
H	-2.936468	1.806993	-1.461811
H	-1.270577	2.476130	1.009513
H	-2.267202	3.580585	0.088940
H	-0.764238	3.141924	-1.915246
H	-4.424972	-2.238752	0.221057
H	-3.633639	-1.455063	1.583115
H	-6.321015	0.874992	0.391188
H	-6.396741	-0.883564	0.458974
H	-5.719314	0.022429	1.810002
H	1.032771	4.656261	-1.078937
H	0.526746	4.348248	0.579818
H	-0.553478	5.188623	-0.529828
H	0.281624	0.995588	-1.206254
H	1.513528	2.221202	-1.447835
H	1.008009	1.797651	0.185051
H	-2.451422	-1.775340	-1.239573
H	-1.250044	-1.613339	1.568544
H	-0.273276	-1.201295	-2.181686
H	-0.600718	-2.898076	-1.884859
H	1.062087	-2.331913	-2.004308
H	0.978236	-1.470830	1.681809
H	5.085898	-2.015914	0.227740
H	5.235750	-1.483867	1.899317
H	5.556600	2.173243	-0.166884

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	1.422957
O1	C17	1.343316
O2	C17	1.209026
C3	H21	1.096873
C3	C9	1.525491
C3	C8	1.542018
C3	C4	1.535470
C4	H23	1.096710
C4	H22	1.095436
C4	C5	1.526289
C5	H24	1.090163
C5	H25	1.095400
C5	C6	1.524778
C6	H27	1.095901
C6	H26	1.097040
C6	C7	1.531470
C7	C10	1.524926
C7	C11	1.526295
C7	H28	1.097156
C8	H30	1.094340
C8	H29	1.095787
C8	C12	1.488273
C9	H33	1.092923
C9	H32	1.091781
C9	H31	1.091372
C10	H36	1.092097
C10	H35	1.093337
C10	H34	1.091922
C11	H38	1.091966
C11	H37	1.090737
C11	H39	1.093440
C12	H40	1.086538
C12	C13	1.337666
C13	H41	1.086519
C13	C14	1.458831
C14	C15	1.495918
C14	C16	1.351494
C15	H42	1.093097
C15	H44	1.083494
C15	H43	1.090593
C16	H45	1.084031
C16	C17	1.460033
C18	H46	1.092720
C18	H47	1.090239
C18	C19	1.457699
C19	C20	1.200553
C20	H48	1.067031

Solvation input


CPCM Dielectric	-0.02272245Eh
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	-853.24407630	Eh
Nuclear Repulsion	1548.17612041	Eh
Electronic Energy	-2401.42019670	Eh
One Electron Energy	-4231.13835657	Eh
Two Electron Energy	1829.71815986	Eh
Potential Energy	-1702.39405742	Eh
Kinetic Energy	849.14998112	Eh
Virial Ratio	2.00482140
Dispersion correction	-0.022614076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.09352	26.85837	-1.23514
y	15.87518	-16.00521	-0.13003
z	-2.99237	3.44811	0.45574
μ [Debye]			3.36266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.2440763	Eh
Final Single Point Energy	-853.26669037
CPCM Dielectric	-0.02272245	Eh
Nuclear Repulsion	1548.17612041	Eh
Dispersion correction	-0.022614076	Eh

Report data

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