Kinoprene_CONF45_octanol

Title:	Kinoprene_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350157
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_CONF45_octanol
O	3.304941	-0.138874	1.003100
O	3.137254	-1.455093	-0.791837
C	-4.426568	-0.309667	0.291903
C	-3.637959	0.976244	0.574818
C	-2.781009	1.468596	-0.590363
C	-1.707550	2.453804	-0.146278
C	-0.881249	3.069193	-1.276420
C	-3.617394	-1.567585	0.669073
C	-5.747139	-0.325338	1.052846
C	0.086575	4.108012	-0.720738
C	-0.123224	2.014240	-2.075875
C	-2.303830	-1.678341	-0.024969
C	-1.124034	-1.471448	0.570362
C	0.172679	-1.486727	-0.100099
C	0.211180	-1.931120	-1.526945
C	1.228975	-1.037712	0.613117
C	2.616129	-0.929576	0.163894
C	4.684515	0.065626	0.720101
C	5.492570	-1.095159	1.070233
C	6.175894	-2.034538	1.374378
H	-4.653235	-0.354511	-0.780175
H	-4.330258	1.775860	0.856511
H	-3.005974	0.816089	1.456676
H	-2.313113	0.618888	-1.090955
H	-3.428596	1.936345	-1.340191
H	-1.029798	1.947653	0.553126
H	-2.178671	3.261021	0.426413
H	-1.571360	3.580156	-1.959166
H	-4.220140	-2.450003	0.430321
H	-3.465305	-1.568486	1.752872
H	-6.307087	-1.245481	0.873018
H	-5.581405	-0.246399	2.130390
H	-6.383575	0.510473	0.756935
H	0.652912	4.595292	-1.517045
H	0.808362	3.648699	-0.040127
H	-0.437027	4.889029	-0.165243
H	0.544410	1.435713	-1.430445
H	-0.792984	1.312164	-2.574719
H	0.492142	2.474908	-2.851732
H	-2.342391	-1.906617	-1.086261
H	-1.111788	-1.227072	1.629034
H	-0.224936	-2.926183	-1.628673
H	1.210522	-1.956648	-1.943624
H	-0.392757	-1.259853	-2.141509
H	1.046629	-0.687972	1.623131
H	4.982678	0.919835	1.328217
H	4.840605	0.336453	-0.326584
H	6.784041	-2.870131	1.640066

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	1.423072
O1	C17	1.343108
O2	C17	1.208785
C3	C8	1.542523
C3	H21	1.096695
C3	C9	1.524201
C3	C4	1.534768
C4	H23	1.096690
C4	H22	1.094539
C4	C5	1.527881
C5	C6	1.523207
C5	H24	1.091569
C5	H25	1.095628
C6	H27	1.096143
C6	H26	1.097589
C6	C7	1.529280
C7	H28	1.097032
C7	C10	1.524667
C7	C11	1.525338
C8	H30	1.094419
C8	H29	1.094973
C8	C12	1.489769
C9	H33	1.091418
C9	H32	1.093069
C9	H31	1.092036
C10	H34	1.091918
C10	H36	1.092118
C10	H35	1.093241
C11	H38	1.091025
C11	H39	1.092174
C11	H37	1.094079
C12	H40	1.086249
C12	C13	1.337588
C13	H41	1.086580
C13	C14	1.459868
C14	C16	1.351315
C14	C15	1.494944
C15	H43	1.083032
C15	H44	1.092258
C15	H42	1.091190
C16	H45	1.084295
C16	C17	1.462084
C18	H47	1.092365
C18	H46	1.090128
C18	C19	1.457041
C19	C20	1.200778
C20	H48	1.067075

Solvation input


CPCM Dielectric	-0.02211369Eh
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	-853.24381142	Eh
Nuclear Repulsion	1541.57947478	Eh
Electronic Energy	-2394.82328620	Eh
One Electron Energy	-4217.63209187	Eh
Two Electron Energy	1822.80880567	Eh
Potential Energy	-1702.39359791	Eh
Kinetic Energy	849.14978649	Eh
Virial Ratio	2.00482132
Dispersion correction	-0.022537462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.51489	29.13027	-1.38461
y	15.00969	-14.48229	0.52739
z	-5.61360	5.87936	0.26575
μ [Debye]			3.82617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24381142	Eh
Final Single Point Energy	-853.26634888
CPCM Dielectric	-0.02211369	Eh
Nuclear Repulsion	1541.57947478	Eh
Dispersion correction	-0.022537462	Eh

Report data

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