Kinoprene_CONF358_octanol

Title:	Kinoprene_CONF358_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350178
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_CONF358_octanol
O	4.926615	-1.783930	0.246443
O	3.836079	-3.727651	0.099768
C	-2.529033	0.668375	-0.211197
C	-3.418955	1.820609	0.260610
C	-3.856785	2.782297	-0.838344
C	-4.637868	3.970366	-0.286933
C	-5.160571	4.947723	-1.341659
C	-1.928831	-0.047436	1.012314
C	-3.279184	-0.299616	-1.118546
C	-6.034110	6.013594	-0.689052
C	-4.029749	5.598370	-2.130954
C	-0.965715	-1.131221	0.660151
C	0.362576	-0.990208	0.730443
C	1.342816	-2.017830	0.390263
C	0.826249	-3.347065	-0.059485
C	2.645422	-1.675714	0.501256
C	3.807517	-2.529146	0.256725
C	6.158959	-2.467607	0.046319
C	6.580295	-3.190146	1.240509
C	6.940673	-3.770078	2.228651
H	-1.693658	1.095000	-0.779904
H	-4.300898	1.410612	0.767177
H	-2.875616	2.393066	1.020665
H	-2.968121	3.132153	-1.372864
H	-4.473972	2.262848	-1.577984
H	-4.008034	4.519820	0.423499
H	-5.486799	3.593160	0.294254
H	-5.785805	4.383466	-2.044670
H	-2.747508	-0.470276	1.605077
H	-1.430452	0.694225	1.641928
H	-3.707532	0.208059	-1.983635
H	-2.628141	-1.084839	-1.506769
H	-4.098745	-0.785472	-0.582220
H	-6.872161	5.570373	-0.146873
H	-6.449595	6.700222	-1.429490
H	-5.460862	6.610476	0.025350
H	-3.448388	4.871508	-2.699848
H	-4.415626	6.328774	-2.845145
H	-3.339195	6.123645	-1.465296
H	-1.391805	-2.068019	0.315975
H	0.766518	-0.042839	1.077402
H	0.257460	-3.822860	0.742174
H	1.607917	-4.030707	-0.367665
H	0.139203	-3.218376	-0.897679
H	2.878862	-0.660347	0.801437
H	6.886567	-1.691628	-0.192298
H	6.104821	-3.143637	-0.809926
H	7.268582	-4.284868	3.104221

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	1.344557
O1	C18	1.423424
O2	C17	1.209076
C3	H21	1.096945
C3	C8	1.539353
C3	C4	1.530427
C3	C9	1.524144
C4	H23	1.095723
C4	H22	1.096600
C4	C5	1.524545
C5	C6	1.525009
C5	H25	1.094447
C5	H24	1.094456
C6	C7	1.529997
C6	H26	1.096952
C6	H27	1.095786
C7	C10	1.524811
C7	C11	1.524823
C7	H28	1.097054
C8	C12	1.492046
C8	H30	1.093095
C8	H29	1.095625
C9	H33	1.093335
C9	H32	1.091398
C9	H31	1.090686
C10	H35	1.091941
C10	H36	1.093276
C10	H34	1.092123
C11	H39	1.093563
C11	H37	1.090848
C11	H38	1.091998
C12	H40	1.085173
C12	C13	1.337603
C13	H41	1.086765
C13	C14	1.460342
C14	C16	1.351349
C14	C15	1.495320
C15	H43	1.083211
C15	H44	1.091404
C15	H42	1.092043
C16	H45	1.084238
C16	C17	1.462397
C18	H47	1.092293
C18	C19	1.457970
C18	H46	1.090181
C19	C20	1.201090
C20	H48	1.067312

Solvation input


CPCM Dielectric	-0.02213555Eh
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	-853.24721661	Eh
Nuclear Repulsion	1394.93228984	Eh
Electronic Energy	-2248.17950645	Eh
One Electron Energy	-3924.23813631	Eh
Two Electron Energy	1676.05862986	Eh
Potential Energy	-1702.38433340	Eh
Kinetic Energy	849.13711679	Eh
Virial Ratio	2.00484033
Dispersion correction	-0.018035842	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.53083	47.56214	-0.96869
y	32.49117	-31.47892	1.01225
z	-8.74788	8.59091	-0.15697
μ [Debye]			3.58353

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24721661	Eh
Final Single Point Energy	-853.26525245
CPCM Dielectric	-0.02213555	Eh
Nuclear Repulsion	1394.93228984	Eh
Dispersion correction	-0.018035842	Eh

Report data

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