Phenothrin_RR_CONF121_octanol

Title:	Phenothrin_RR_CONF121_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461697
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_RR_CONF121_octanol
O	0.506898	-2.080265	-1.515314
O	0.051992	-3.124205	0.407081
O	1.927583	2.058090	1.043182
C	-2.952717	-2.725360	-0.482120
C	-2.539921	-1.646322	0.457104
C	-1.677372	-1.952954	-0.767847
C	-4.078246	-2.471637	-1.456855
C	-2.894890	-4.157452	-0.009796
C	-3.213198	-0.334208	0.574414
C	-0.319516	-2.468664	-0.537696
C	-2.783817	0.659398	1.359038
C	-3.529595	1.953827	1.460028
C	-1.548339	0.564566	2.204498
C	1.902136	-2.275387	-1.314774
C	2.469441	-1.313611	-0.304928
C	1.897421	-0.059434	-0.117367
C	3.607681	-1.665431	0.412757
C	2.474294	0.833918	0.776885
C	4.170665	-0.765537	1.305182
C	3.613252	0.490420	1.490636
C	1.358131	2.812194	0.055929
C	1.852287	2.850404	-1.242878
C	0.281042	3.608369	0.423322
C	1.241292	3.675699	-2.176593
C	-0.311550	4.437355	-0.518250
C	0.158714	4.470209	-1.823763
H	-2.099520	-2.015524	1.378156
H	-1.753371	-1.244008	-1.584488
H	-4.013018	-3.162357	-2.299670
H	-4.068424	-1.460829	-1.864750
H	-5.046748	-2.627659	-0.976524
H	-2.150644	-4.324501	0.766305
H	-2.677088	-4.835216	-0.838151
H	-3.865059	-4.445090	0.402676
H	-4.114534	-0.177798	-0.010294
H	-2.914044	2.787008	1.108550
H	-3.788614	2.180449	2.498152
H	-4.451513	1.948609	0.878156
H	-0.856375	-0.210836	1.874298
H	-1.805258	0.357026	3.248540
H	-1.004530	1.511737	2.203968
H	2.350415	-2.096376	-2.293633
H	2.125192	-3.308245	-1.039019
H	1.004832	0.225385	-0.660862
H	4.051102	-2.644775	0.279166
H	5.054510	-1.043028	1.864829
H	4.050959	1.193364	2.188127
H	2.704384	2.250363	-1.535838
H	-0.086064	3.584037	1.441707
H	1.624818	3.697935	-3.188628
H	-1.149840	5.056487	-0.225307
H	-0.310835	5.111542	-2.557979

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	C14	1.423017
O1	C10	1.337741
O2	C10	1.208452
O3	C21	1.366608
O3	C18	1.366896
C4	C5	1.488914
C4	C8	1.509080
C4	C6	1.518142
C4	C7	1.510397
C5	H27	1.085633
C5	C6	1.529222
C5	C9	1.479428
C6	H28	1.084105
C6	C10	1.470612
C7	H29	1.091644
C7	H30	1.090049
C7	H31	1.092271
C8	H34	1.092747
C8	H32	1.088182
C8	H33	1.092233
C9	H35	1.085704
C9	C11	1.336883
C11	C12	1.497308
C11	C13	1.500067
C12	H37	1.093686
C12	H36	1.093906
C12	H38	1.090200
C13	H41	1.092182
C13	H39	1.090456
C13	H40	1.095036
C14	H43	1.092058
C14	C15	1.505535
C14	H42	1.091405
C15	C16	1.391167
C15	C17	1.390841
C16	H44	1.083155
C16	C18	1.389441
C17	H45	1.083321
C17	C19	1.386789
C18	C20	1.387320
C19	C20	1.386553
C19	H46	1.082307
C20	H47	1.082687
C21	C23	1.388882
C21	C22	1.390162
C22	H48	1.082564
C22	C24	1.387894
C23	C25	1.387422
C23	H49	1.082805
C24	H50	1.082498
C24	C26	1.388420
C25	C26	1.388017
C25	H51	1.082530
C26	H52	1.082062

Solvation input


CPCM Dielectric	-0.02547949Eh
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	-1117.86818825	Eh
Nuclear Repulsion	2329.34331795	Eh
Electronic Energy	-3447.21150620	Eh
One Electron Energy	-6148.35703420	Eh
Two Electron Energy	2701.14552800	Eh
Potential Energy	-2230.65764888	Eh
Kinetic Energy	1112.78946063	Eh
Virial Ratio	2.00456396
Dispersion correction	-0.027112932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.17373	21.92401	-0.24972
y	-3.52683	4.05820	0.53137
z	1.18459	-2.23499	-1.05040
μ [Debye]			3.05867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86818825	Eh
Final Single Point Energy	-1117.89530118
CPCM Dielectric	-0.02547949	Eh
Nuclear Repulsion	2329.34331795	Eh
Dispersion correction	-0.027112932	Eh

Report data

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