Kinoprene_CONF125_octanol

Title:	Kinoprene_CONF125_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350275
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_CONF125_octanol
O	3.709553	-0.298455	0.405351
O	3.292651	-2.305678	-0.481563
C	-4.317629	-0.524610	0.083148
C	-3.684829	0.445169	-0.920225
C	-3.051050	1.696846	-0.322606
C	-2.326505	2.529836	-1.374701
C	-1.634216	3.785927	-0.841405
C	-3.310564	-1.049141	1.121103
C	-5.521538	0.080044	0.796659
C	-0.506301	3.450815	0.130268
C	-1.103814	4.629534	-1.995821
C	-2.075197	-1.620754	0.515008
C	-0.848324	-1.134199	0.732436
C	0.391285	-1.652753	0.162910
C	0.301209	-2.849019	-0.728568
C	1.523371	-0.986178	0.479579
C	2.888246	-1.306790	0.066322
C	5.092384	-0.453569	0.109940
C	5.748614	-1.362883	1.040783
C	6.312662	-2.087522	1.814771
H	-4.671783	-1.387247	-0.493165
H	-2.922093	-0.090683	-1.495526
H	-4.448854	0.740164	-1.647473
H	-3.814338	2.313859	0.162581
H	-2.347658	1.410555	0.462938
H	-3.044631	2.822688	-2.148772
H	-1.579447	1.903943	-1.878220
H	-2.381144	4.382468	-0.303151
H	-3.808484	-1.829131	1.707898
H	-3.046858	-0.255392	1.825170
H	-6.262828	0.446716	0.083895
H	-6.015650	-0.657743	1.432223
H	-5.236260	0.917814	1.436154
H	0.243147	2.811247	-0.344312
H	-0.863544	2.931574	1.020836
H	0.003284	4.354637	0.470629
H	-1.902448	4.918752	-2.682004
H	-0.630731	5.546625	-1.638878
H	-0.356356	4.080139	-2.574253
H	-2.215656	-2.472964	-0.144552
H	-0.743727	-0.275609	1.390491
H	-0.122798	-3.695339	-0.184662
H	1.257268	-3.155030	-1.135337
H	-0.372382	-2.643427	-1.562635
H	1.433372	-0.108034	1.108975
H	5.523596	0.543221	0.203683
H	5.246769	-0.783998	-0.919535
H	6.802047	-2.727449	2.514572

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	1.422515
O1	C17	1.343959
O2	C17	1.208925
C3	C4	1.532209
C3	H21	1.096223
C3	C9	1.524500
C3	C8	1.538396
C4	H23	1.095283
C4	H22	1.095388
C4	C5	1.524965
C5	H25	1.092613
C5	H24	1.094861
C5	C6	1.525038
C6	C7	1.530174
C6	H26	1.095743
C6	H27	1.096982
C7	H28	1.097032
C7	C11	1.525017
C7	C10	1.525988
C8	C12	1.490042
C8	H29	1.095736
C8	H30	1.093293
C9	H32	1.091979
C9	H31	1.091784
C9	H33	1.091877
C10	H35	1.091029
C10	H36	1.091978
C10	H34	1.093593
C11	H37	1.091930
C11	H38	1.091912
C11	H39	1.093212
C12	H40	1.086743
C12	C13	1.337620
C13	C14	1.459414
C13	H41	1.086809
C14	C16	1.351377
C14	C15	1.494623
C15	H43	1.083122
C15	H44	1.091632
C15	H42	1.091729
C16	H45	1.084148
C16	C17	1.461662
C18	H47	1.092171
C18	H46	1.090102
C18	C19	1.457381
C19	C20	1.200962
C20	H48	1.067111

Solvation input


CPCM Dielectric	-0.02208179Eh
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	-853.24649778	Eh
Nuclear Repulsion	1497.44855957	Eh
Electronic Energy	-2350.69505734	Eh
One Electron Energy	-4129.34306226	Eh
Two Electron Energy	1778.64800492	Eh
Potential Energy	-1702.39415566	Eh
Kinetic Energy	849.14765788	Eh
Virial Ratio	2.00482700
Dispersion correction	-0.020439866	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.11504	32.80996	-1.30508
y	18.98874	-18.35233	0.63641
z	-5.37021	5.55536	0.18515
μ [Debye]			3.72053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24649778	Eh
Final Single Point Energy	-853.26693764
CPCM Dielectric	-0.02208179	Eh
Nuclear Repulsion	1497.44855957	Eh
Dispersion correction	-0.020439866	Eh

Report data

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