Kinoprene_CONF30_octanol

Title:	Kinoprene_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/350199
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_CONF30_octanol
O	3.502128	-1.744018	1.332234
O	3.135113	-1.672782	-0.867922
C	-4.403102	-0.191288	0.121399
C	-3.732522	1.156535	0.414453
C	-2.617626	1.565946	-0.542717
C	-2.036936	2.935119	-0.209449
C	-0.865748	3.365914	-1.095507
C	-3.583156	-1.397958	0.611668
C	-5.787765	-0.239782	0.759995
C	-0.505515	4.823058	-0.828250
C	0.358436	2.476322	-0.901582
C	-2.271257	-1.576198	-0.069019
C	-1.090934	-1.646479	0.556627
C	0.204682	-1.750846	-0.106201
C	0.217748	-1.865183	-1.597564
C	1.299067	-1.700603	0.686324
C	2.695201	-1.708399	0.258181
C	4.904330	-1.734501	1.090705
C	5.380047	-0.433128	0.639201
C	5.790508	0.641704	0.295147
H	-4.528486	-0.286794	-0.964335
H	-4.501330	1.936841	0.392091
H	-3.350626	1.148322	1.442538
H	-1.823308	0.819689	-0.527836
H	-3.006472	1.576928	-1.567156
H	-1.708732	2.946798	0.837428
H	-2.833476	3.684269	-0.282288
H	-1.184471	3.284480	-2.142104
H	-4.180046	-2.299924	0.430105
H	-3.442805	-1.329520	1.694967
H	-5.726915	-0.119146	1.844623
H	-6.427306	0.557433	0.377301
H	-6.290950	-1.188520	0.562832
H	-0.183976	4.966492	0.206811
H	-1.356337	5.485144	-1.002208
H	0.308755	5.160137	-1.473120
H	0.166480	1.435592	-1.168300
H	1.193926	2.814202	-1.518133
H	0.692669	2.491478	0.139438
H	-2.313745	-1.642740	-1.152623
H	-1.069596	-1.567926	1.640057
H	-0.090333	-0.918852	-2.049099
H	-0.495568	-2.620113	-1.929409
H	1.190320	-2.122812	-1.998474
H	1.147707	-1.629048	1.757295
H	5.189810	-2.511134	0.377207
H	5.364258	-1.983163	2.047265
H	6.151462	1.595591	-0.018666

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	1.343871
O1	C18	1.422883
O2	C17	1.209504
C3	H21	1.097115
C3	C8	1.539067
C3	C9	1.525598
C3	C4	1.533683
C4	H23	1.096755
C4	H22	1.095647
C4	C5	1.525380
C5	H24	1.089983
C5	H25	1.095809
C5	C6	1.524107
C6	C7	1.530479
C6	H27	1.095905
C6	H26	1.097181
C7	C10	1.524619
C7	C11	1.525650
C7	H28	1.097078
C8	H30	1.094495
C8	H29	1.096716
C8	C12	1.488685
C9	H32	1.091338
C9	H33	1.091866
C9	H31	1.093011
C10	H34	1.093303
C10	H36	1.092023
C10	H35	1.092024
C11	H38	1.091944
C11	H37	1.091377
C11	H39	1.093464
C12	H40	1.086476
C12	C13	1.337735
C13	H41	1.086484
C13	C14	1.459059
C14	C15	1.495797
C14	C16	1.352146
C15	H44	1.083050
C15	H43	1.090349
C15	H42	1.092859
C16	H45	1.083978
C16	C17	1.460328
C18	H47	1.090125
C18	H46	1.092583
C18	C19	1.457304
C19	C20	1.200881
C20	H48	1.067083

Solvation input


CPCM Dielectric	-0.02249357Eh
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	-853.24498339	Eh
Nuclear Repulsion	1514.72584010	Eh
Electronic Energy	-2367.97082350	Eh
One Electron Energy	-4164.10276957	Eh
Two Electron Energy	1796.13194608	Eh
Potential Energy	-1702.39463131	Eh
Kinetic Energy	849.14964792	Eh
Virial Ratio	2.00482287
Dispersion correction	-0.020963849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.98440	29.67392	-1.31047
y	18.62095	-18.72682	-0.10587
z	-4.20119	4.66169	0.46050
μ [Debye]			3.54087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-853.24498339	Eh
Final Single Point Energy	-853.26594724
CPCM Dielectric	-0.02249357	Eh
Nuclear Repulsion	1514.7258401	Eh
Dispersion correction	-0.020963849	Eh

Report data

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