Kinoprene_CONF79_octanol

Title:	Kinoprene_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350091
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_CONF79_octanol
O	4.285413	-1.218873	1.189429
O	3.774751	-2.595805	-0.492149
C	-3.652037	-0.151238	0.195011
C	-2.880673	1.164874	0.087815
C	-3.547967	2.236717	-0.766981
C	-2.666718	3.471240	-0.926740
C	-3.200151	4.530182	-1.893162
C	-2.830573	-1.206210	0.955862
C	-5.006064	0.025232	0.872207
C	-4.529017	5.119544	-1.433134
C	-2.168923	5.636000	-2.087651
C	-1.567665	-1.586807	0.261543
C	-0.344099	-1.426586	0.777260
C	0.908611	-1.804464	0.128319
C	0.832611	-2.414104	-1.234888
C	2.045016	-1.552916	0.814104
C	3.412002	-1.864402	0.399322
C	5.670313	-1.423265	0.934198
C	6.121706	-2.739808	1.365056
C	6.521076	-3.809520	1.735763
H	-3.824739	-0.530019	-0.820468
H	-2.706463	1.558058	1.097141
H	-1.888709	0.962424	-0.329123
H	-3.772207	1.821133	-1.756460
H	-4.508761	2.520018	-0.329940
H	-1.678064	3.150924	-1.274331
H	-2.503566	3.932525	0.055067
H	-3.361411	4.046106	-2.864373
H	-3.446586	-2.105581	1.068464
H	-2.614116	-0.844643	1.965977
H	-5.535142	-0.926519	0.951840
H	-4.891184	0.423268	1.883894
H	-5.655032	0.707834	0.322494
H	-4.432433	5.582077	-0.446997
H	-5.316861	4.367537	-1.368441
H	-4.878441	5.890511	-2.123260
H	-1.216040	5.238088	-2.442992
H	-2.506967	6.376364	-2.815679
H	-1.974968	6.163654	-1.150027
H	-1.687736	-2.018329	-0.728551
H	-0.253167	-0.987682	1.767209
H	1.802542	-2.558091	-1.695503
H	0.234131	-1.784273	-1.894823
H	0.334475	-3.384928	-1.189329
H	1.958993	-1.061901	1.776858
H	6.186638	-0.651627	1.505404
H	5.908012	-1.265560	-0.120443
H	6.868288	-4.764939	2.059717

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	1.422978
O1	C17	1.343065
O2	C17	1.208825
C3	C4	1.529263
C3	C9	1.524180
C3	H21	1.097497
C3	C8	1.538396
C4	C5	1.524731
C4	H22	1.097124
C4	H23	1.094905
C5	C6	1.525179
C5	H25	1.092881
C5	H24	1.096386
C6	H27	1.096972
C6	C7	1.529667
C6	H26	1.095837
C7	C10	1.524749
C7	C11	1.524497
C7	H28	1.097080
C8	H30	1.094494
C8	H29	1.095910
C8	C12	1.490594
C9	H31	1.091831
C9	H33	1.090545
C9	H32	1.093225
C10	H34	1.093495
C10	H35	1.091054
C10	H36	1.092136
C11	H39	1.093241
C11	H38	1.091988
C11	H37	1.092056
C12	C13	1.337441
C12	H40	1.086699
C13	H41	1.086694
C13	C14	1.460547
C14	C15	1.495249
C14	C16	1.350923
C15	H44	1.092115
C15	H42	1.083358
C15	H43	1.091045
C16	H45	1.084154
C16	C17	1.462094
C18	H46	1.090089
C18	H47	1.092538
C18	C19	1.456942
C19	C20	1.200501
C20	H48	1.066924

Solvation input


CPCM Dielectric	-0.02225839Eh
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	-853.24810804	Eh
Nuclear Repulsion	1427.47537427	Eh
Electronic Energy	-2280.72348231	Eh
One Electron Energy	-3989.39536290	Eh
Two Electron Energy	1708.67188059	Eh
Potential Energy	-1702.39484112	Eh
Kinetic Energy	849.14673308	Eh
Virial Ratio	2.00483000
Dispersion correction	-0.018396551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.48986	41.30788	-1.18198
y	28.37830	-27.71408	0.66422
z	-8.75465	8.99491	0.24026
μ [Debye]			3.49993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24810804	Eh
Final Single Point Energy	-853.2665046
CPCM Dielectric	-0.02225839	Eh
Nuclear Repulsion	1427.47537427	Eh
Dispersion correction	-0.018396551	Eh

Report data

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