Phenothrin_RS_CONF39_octanol

Title:	Phenothrin_RS_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462250
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF39_octanol
O	-2.285391	1.795529	-1.255885
O	-2.250322	-0.413599	-1.600860
O	2.426335	-0.631992	-0.124436
C	-4.871004	-0.512173	0.056383
C	-3.768595	-0.548275	1.056656
C	-3.782712	0.540094	-0.026201
C	-6.208053	0.009389	0.529917
C	-5.010739	-1.591631	-0.988347
C	-2.745577	-1.622787	1.083908
C	-2.718537	0.549311	-1.041557
C	-1.531424	-1.506511	1.628743
C	-0.577040	-2.660550	1.660651
C	-1.017577	-0.238718	2.238151
C	-1.145288	1.988782	-2.105863
C	0.125476	1.903395	-1.308481
C	0.761305	0.682808	-1.110574
C	0.662671	3.052290	-0.736440
C	1.907820	0.613780	-0.331703
C	1.816618	2.974189	0.028526
C	2.445871	1.757504	0.244780
C	3.772846	-0.789165	0.071249
C	4.695970	-0.293267	-0.840988
C	4.185509	-1.515436	1.177722
C	6.046262	-0.532342	-0.634619
C	5.539802	-1.754874	1.367503
C	6.473843	-1.263159	0.466695
H	-4.018820	-0.140912	2.032639
H	-4.064834	1.526849	0.322179
H	-6.782912	0.428131	-0.298535
H	-6.100197	0.787591	1.286782
H	-6.799224	-0.797763	0.967674
H	-5.517800	-1.202080	-1.873233
H	-5.626431	-2.402022	-0.592094
H	-4.069095	-2.024088	-1.312867
H	-3.026313	-2.580941	0.656666
H	-0.999534	-3.557771	1.207988
H	-0.287013	-2.905071	2.686347
H	0.347146	-2.416783	1.128969
H	-0.025213	-0.000276	1.848657
H	-0.903263	-0.346287	3.320748
H	-1.661251	0.620360	2.056344
H	-1.268712	2.989069	-2.518669
H	-1.151435	1.280379	-2.934590
H	0.369618	-0.222681	-1.555666
H	0.181401	4.009797	-0.892881
H	2.232416	3.870104	0.470876
H	3.337161	1.710721	0.857502
H	4.366286	0.266388	-1.707828
H	3.452351	-1.894793	1.878880
H	6.767201	-0.149881	-1.345643
H	5.863078	-2.324661	2.229131
H	7.528719	-1.450103	0.618774

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	C10	1.336642
O1	C14	1.435146
O2	C10	1.207990
O3	C21	1.369704
O3	C18	1.365198
C4	C8	1.508713
C4	C5	1.489011
C4	C6	1.516069
C4	C7	1.511278
C5	C9	1.483875
C5	C6	1.535358
C5	H27	1.086784
C6	H28	1.083811
C6	C10	1.470884
C7	H30	1.090906
C7	H29	1.091852
C7	H31	1.092066
C8	H32	1.091734
C8	H33	1.092166
C8	H34	1.085830
C9	H35	1.086005
C9	C11	1.335864
C11	C12	1.497889
C11	C13	1.497570
C12	H38	1.093722
C12	H37	1.093599
C12	H36	1.090142
C13	H41	1.088754
C13	H40	1.093917
C13	H39	1.092404
C14	H42	1.089136
C14	H43	1.090257
C14	C15	1.502648
C15	C16	1.390424
C15	C17	1.391319
C16	H44	1.082329
C16	C18	1.387769
C17	H45	1.083012
C17	C19	1.386675
C18	C20	1.389221
C19	H46	1.082232
C19	C20	1.386740
C20	H47	1.082596
C21	C22	1.389334
C21	C23	1.386378
C22	C24	1.386735
C22	H48	1.083198
C23	C25	1.388329
C23	H49	1.083077
C24	C26	1.389177
C24	H50	1.082398
C25	H51	1.082390
C25	C26	1.387686
C26	H52	1.082053

Solvation input


CPCM Dielectric	-0.02415513Eh
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	-1117.86604520	Eh
Nuclear Repulsion	2292.84330044	Eh
Electronic Energy	-3410.70934564	Eh
One Electron Energy	-6076.00653778	Eh
Two Electron Energy	2665.29719214	Eh
Potential Energy	-2230.68258797	Eh
Kinetic Energy	1112.81654277	Eh
Virial Ratio	2.00453759
Dispersion correction	-0.027266096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.41129	17.79182	0.38054
y	-6.20288	7.30655	1.10367
z	8.60971	-7.94356	0.66615
μ [Debye]			3.41646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8660452	Eh
Final Single Point Energy	-1117.8933113
CPCM Dielectric	-0.02415513	Eh
Nuclear Repulsion	2292.84330044	Eh
Dispersion correction	-0.027266096	Eh

Report data

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