Kinoprene_CONF138_octanol

Title:	Kinoprene_CONF138_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350265
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_CONF138_octanol
O	3.597830	-1.285290	1.246088
O	3.144087	-2.227627	-0.726208
C	-4.297430	-0.365921	-0.332406
C	-3.450103	0.689413	-1.050212
C	-2.831304	1.762497	-0.161161
C	-1.941132	2.711719	-0.955420
C	-1.282689	3.824051	-0.137628
C	-3.500744	-1.151941	0.724069
C	-5.551677	0.228987	0.296868
C	-0.308099	3.274000	0.899270
C	-0.574686	4.809744	-1.060724
C	-2.234198	-1.724975	0.187886
C	-1.019054	-1.423123	0.658725
C	0.246661	-1.910076	0.119241
C	0.190297	-2.883596	-1.013570
C	1.373249	-1.438969	0.697294
C	2.751436	-1.716590	0.296502
C	4.990484	-1.440704	0.999237
C	5.481731	-0.465293	0.035283
C	5.891745	0.349391	-0.744962
H	-4.618604	-1.083363	-1.096498
H	-2.646841	0.185733	-1.598910
H	-4.070836	1.169699	-1.814231
H	-3.615878	2.339332	0.339114
H	-2.248060	1.289600	0.633265
H	-2.538013	3.166397	-1.754150
H	-1.156154	2.134015	-1.459106
H	-2.073695	4.367908	0.393582
H	-4.135721	-1.967551	1.087788
H	-3.287770	-0.517839	1.589015
H	-5.311635	0.919152	1.108194
H	-6.141231	0.779032	-0.439455
H	-6.193770	-0.549538	0.713992
H	0.471056	2.670755	0.424578
H	-0.801577	2.645547	1.642194
H	0.188256	4.081110	1.442176
H	0.225562	4.319697	-1.621779
H	-1.263971	5.245850	-1.786967
H	-0.125018	5.632515	-0.501026
H	-2.339209	-2.405765	-0.652601
H	-0.944986	-0.732863	1.494844
H	-0.260537	-2.418921	-1.893174
H	-0.444173	-3.730324	-0.745762
H	1.161753	-3.268182	-1.299621
H	1.267849	-0.772892	1.546403
H	5.227819	-2.454218	0.669699
H	5.476203	-1.286767	1.962771
H	6.257825	1.070729	-1.441204

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	1.422875
O1	C17	1.343174
O2	C17	1.208830
C3	C9	1.524151
C3	C4	1.531972
C3	H21	1.096226
C3	C8	1.539050
C4	H22	1.095442
C4	C5	1.524740
C4	H23	1.095312
C5	H25	1.093123
C5	H24	1.094792
C5	C6	1.524558
C6	H27	1.097102
C6	H26	1.095887
C6	C7	1.529579
C7	H28	1.097112
C7	C11	1.524784
C7	C10	1.525627
C8	H30	1.093423
C8	H29	1.095768
C8	C12	1.489966
C9	H32	1.091923
C9	H33	1.091960
C9	H31	1.091878
C10	H36	1.092036
C10	H35	1.091059
C10	H34	1.093764
C11	H37	1.093309
C11	H39	1.091978
C11	H38	1.092122
C12	H40	1.086702
C12	C13	1.337677
C13	H41	1.086757
C13	C14	1.459521
C14	C16	1.351032
C14	C15	1.494717
C15	H44	1.083263
C15	H42	1.092189
C15	H43	1.091431
C16	C17	1.461885
C16	H45	1.084322
C18	H47	1.089962
C18	H46	1.091849
C18	C19	1.456694
C19	C20	1.200252
C20	H48	1.067284

Solvation input


CPCM Dielectric	-0.02221467Eh
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	-853.24660737	Eh
Nuclear Repulsion	1503.27574418	Eh
Electronic Energy	-2356.52235156	Eh
One Electron Energy	-4141.12202385	Eh
Two Electron Energy	1784.59967229	Eh
Potential Energy	-1702.40018482	Eh
Kinetic Energy	849.15357745	Eh
Virial Ratio	2.00482013
Dispersion correction	-0.020362907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.81921	30.55644	-1.26277
y	19.26369	-19.13094	0.13275
z	-2.73935	3.35539	0.61604
μ [Debye]			3.58720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24660737	Eh
Final Single Point Energy	-853.26697028
CPCM Dielectric	-0.02221467	Eh
Nuclear Repulsion	1503.27574418	Eh
Dispersion correction	-0.020362907	Eh

Report data

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