Kinoprene_CONF217_octanol

Title:	Kinoprene_CONF217_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350229
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_CONF217_octanol
O	3.803525	-2.447869	1.534615
O	3.654372	-1.768674	-0.587431
C	-3.741331	0.053083	0.203668
C	-2.960409	1.125871	0.972630
C	-3.057387	2.528592	0.374384
C	-2.255644	2.678264	-0.915481
C	-2.194600	4.097897	-1.481209
C	-3.152802	-1.349047	0.437891
C	-5.218469	0.076152	0.576999
C	-1.241764	4.149898	-2.670319
C	-3.570176	4.620253	-1.880113
C	-1.805375	-1.497652	-0.180499
C	-0.677468	-1.732973	0.498266
C	0.659351	-1.808378	-0.085023
C	0.781605	-1.647945	-1.566486
C	1.683879	-2.007976	0.773061
C	3.109634	-2.050986	0.454480
C	5.220580	-2.498414	1.416385
C	5.815180	-1.167866	1.422574
C	6.314052	-0.076189	1.453080
H	-3.663676	0.259077	-0.870277
H	-3.319267	1.139681	2.007578
H	-1.901734	0.853205	1.029699
H	-4.106878	2.789365	0.206583
H	-2.682900	3.252363	1.105647
H	-2.655355	2.011582	-1.688419
H	-1.232289	2.334147	-0.725079
H	-1.794998	4.755589	-0.699232
H	-3.827676	-2.088044	-0.008366
H	-3.111163	-1.563669	1.510165
H	-5.797770	-0.616842	-0.036369
H	-5.363333	-0.206382	1.622750
H	-5.652351	1.068915	0.442870
H	-0.239749	3.812009	-2.397415
H	-1.148665	5.163160	-3.066671
H	-1.592947	3.510984	-3.484954
H	-4.031435	3.974025	-2.632064
H	-4.253908	4.678314	-1.031974
H	-3.502847	5.623108	-2.307085
H	-1.771678	-1.367991	-1.258829
H	-0.735696	-1.851511	1.576872
H	1.786517	-1.814262	-1.934984
H	0.474999	-0.642769	-1.864395
H	0.113518	-2.344020	-2.076031
H	1.446384	-2.140909	1.822381
H	5.527800	-3.049623	0.524783
H	5.564419	-3.060689	2.284796
H	6.752825	0.896326	1.475351

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	1.422877
O1	C17	1.343761
O2	C17	1.209139
C3	H21	1.096276
C3	C8	1.538569
C3	C9	1.523760
C3	C4	1.533628
C4	H22	1.095485
C4	H23	1.094713
C4	C5	1.528048
C5	H25	1.094911
C5	H24	1.094345
C5	C6	1.526088
C6	C7	1.529422
C6	H26	1.096206
C6	H27	1.096323
C7	C11	1.524529
C7	H28	1.097146
C7	C10	1.524658
C8	C12	1.489983
C8	H29	1.095772
C8	H30	1.094334
C9	H33	1.091706
C9	H32	1.092889
C9	H31	1.091811
C10	H35	1.091999
C10	H36	1.093239
C10	H34	1.092099
C11	H38	1.090963
C11	H39	1.092042
C11	H37	1.093527
C12	H40	1.086620
C12	C13	1.337263
C13	C14	1.460478
C13	H41	1.086661
C14	C16	1.351224
C14	C15	1.495131
C15	H43	1.092308
C15	H42	1.083190
C15	H44	1.091099
C16	H45	1.084042
C16	C17	1.461547
C18	H47	1.090191
C18	H46	1.092323
C18	C19	1.457376
C19	C20	1.200651
C20	H48	1.067147

Solvation input


CPCM Dielectric	-0.02207410Eh
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	-853.24596988	Eh
Nuclear Repulsion	1465.68104422	Eh
Electronic Energy	-2318.92701410	Eh
One Electron Energy	-4065.84608915	Eh
Two Electron Energy	1746.91907505	Eh
Potential Energy	-1702.39157269	Eh
Kinetic Energy	849.14560281	Eh
Virial Ratio	2.00482882
Dispersion correction	-0.019423123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.34997	37.09117	-1.25880
y	23.73762	-23.85703	-0.11941
z	-10.02497	10.46335	0.43838
μ [Debye]			3.40167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24596988	Eh
Final Single Point Energy	-853.265393
CPCM Dielectric	-0.0220741	Eh
Nuclear Repulsion	1465.68104422	Eh
Dispersion correction	-0.019423123	Eh

Report data

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