Kinoprene_CONF52_octanol

Title:	Kinoprene_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350139
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_CONF52_octanol
O	3.454932	-1.243722	1.160165
O	3.053696	-1.674944	-0.994841
C	-4.378343	-0.153170	-0.318178
C	-3.503035	1.035355	-0.728069
C	-2.992833	1.919692	0.407775
C	-1.942695	2.925510	-0.067617
C	-0.542980	2.338362	-0.283226
C	-3.621065	-1.187539	0.533885
C	-5.653488	0.280084	0.394732
C	0.306888	3.264982	-1.144655
C	0.158977	2.063768	1.042489
C	-2.339063	-1.610450	-0.096481
C	-1.141091	-1.466202	0.480083
C	0.145402	-1.743007	-0.150125
C	0.144193	-2.296770	-1.538741
C	1.245807	-1.437583	0.572201
C	2.634513	-1.485673	0.123600
C	4.848210	-1.167556	0.883188
C	5.198684	0.069866	0.197243
C	5.498009	1.104312	-0.334194
H	-4.671501	-0.658324	-1.246139
H	-2.653378	0.658843	-1.306577
H	-4.073406	1.660128	-1.423887
H	-3.833754	2.462361	0.847982
H	-2.579706	1.309525	1.216785
H	-1.864755	3.749623	0.649940
H	-2.294334	3.378215	-1.001819
H	-0.644017	1.386723	-0.819234
H	-4.269570	-2.061840	0.659513
H	-3.432526	-0.794171	1.536548
H	-6.309940	-0.572388	0.580892
H	-5.442573	0.743406	1.360647
H	-6.215562	1.002053	-0.201145
H	1.308389	2.858286	-1.301170
H	0.421618	4.246341	-0.676498
H	-0.140909	3.421008	-2.128356
H	-0.421464	1.407657	1.693571
H	1.130988	1.590963	0.887939
H	0.331783	2.995295	1.588739
H	-2.414805	-2.016605	-1.101623
H	-1.098258	-1.052031	1.483683
H	1.118717	-2.644217	-1.860768
H	-0.192835	-1.537776	-2.248509
H	-0.553694	-3.131487	-1.613602
H	1.103722	-1.076692	1.584231
H	5.190320	-2.032496	0.310406
H	5.339893	-1.201289	1.855523
H	5.767523	2.012800	-0.825000

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	1.343910
O1	C18	1.422583
O2	C17	1.209317
C3	C9	1.523793
C3	H21	1.096464
C3	C8	1.539286
C3	C4	1.531916
C4	H22	1.094692
C4	H23	1.095366
C4	C5	1.527252
C5	C6	1.529855
C5	H25	1.094292
C5	H24	1.093353
C6	C7	1.533112
C6	H26	1.095502
C6	H27	1.096050
C7	C11	1.525013
C7	C10	1.524126
C7	H28	1.096873
C8	H30	1.093443
C8	H29	1.095784
C8	C12	1.489881
C9	H31	1.091922
C9	H32	1.091854
C9	H33	1.091896
C10	H35	1.093343
C10	H36	1.092032
C10	H34	1.092201
C11	H39	1.093615
C11	H37	1.091467
C11	H38	1.091895
C12	C13	1.337300
C12	H40	1.086742
C13	H41	1.086547
C13	C14	1.459057
C14	C15	1.494961
C14	C16	1.351270
C15	H43	1.092442
C15	H42	1.083567
C15	H44	1.090597
C16	H45	1.083806
C16	C17	1.460157
C18	H47	1.090103
C18	H46	1.092355
C18	C19	1.457589
C19	C20	1.200874
C20	H48	1.067183

Solvation input


CPCM Dielectric	-0.02223981Eh
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	-853.24433341	Eh
Nuclear Repulsion	1560.88813990	Eh
Electronic Energy	-2414.13247331	Eh
One Electron Energy	-4256.41684301	Eh
Two Electron Energy	1842.28436969	Eh
Potential Energy	-1702.39350014	Eh
Kinetic Energy	849.14916672	Eh
Virial Ratio	2.00482267
Dispersion correction	-0.023583727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.47240	28.22662	-1.24578
y	15.15916	-15.18551	-0.02635
z	-1.48106	2.00596	0.52490
μ [Debye]			3.43678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24433341	Eh
Final Single Point Energy	-853.26791714
CPCM Dielectric	-0.02223981	Eh
Nuclear Repulsion	1560.8881399	Eh
Dispersion correction	-0.023583727	Eh

Report data

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