Permethrin_trans_CONF83_water

Title:	Permethrin_trans_CONF83_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417697
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF83_water
Cl	2.936532	-5.056459	0.705563
Cl	4.580812	-5.098074	-1.663414
O	-1.397526	-1.003262	-1.935402
O	-1.166693	-2.070347	0.014817
O	-1.118721	3.205953	0.658931
C	1.761571	-0.895754	-0.476891
C	1.743627	-2.400666	-0.518242
C	0.753778	-1.617801	-1.349259
C	2.840971	-0.130851	-1.202036
C	1.332811	-0.228674	0.807493
C	2.792751	-3.159204	-1.209848
C	-0.678829	-1.616640	-0.993220
C	3.352933	-4.279642	-0.772913
C	-2.767087	-0.724908	-1.638246
C	-2.905021	0.297158	-0.543325
C	-1.996587	1.344619	-0.444166
C	-3.954754	0.214528	0.363422
C	-2.119682	2.276638	0.575301
C	-4.083766	1.170123	1.362000
C	-3.164665	2.201403	1.488093
C	-1.355762	4.485572	1.088286
C	-2.491674	5.200035	0.728111
C	-0.356659	5.077481	1.849052
C	-2.619504	6.518051	1.144683
C	-0.493025	6.399239	2.246758
C	-1.625455	7.124132	1.901592
H	1.331516	-2.869436	0.368045
H	0.951650	-1.554661	-2.413630
H	3.085777	-0.554056	-2.175200
H	2.519365	0.898534	-1.367704
H	3.755127	-0.100433	-0.606825
H	0.609063	-0.808634	1.375992
H	2.204799	-0.081025	1.446666
H	0.900545	0.754216	0.610310
H	3.145531	-2.781942	-2.162248
H	-3.177416	-0.344828	-2.573463
H	-3.307454	-1.639883	-1.388762
H	-1.173134	1.438151	-1.142191
H	-4.664302	-0.600826	0.298619
H	-4.898074	1.099611	2.070933
H	-3.261584	2.919493	2.291941
H	-3.267244	4.746239	0.124268
H	0.524017	4.507932	2.117758
H	-3.503071	7.076123	0.864116
H	0.290346	6.860217	2.833920
H	-1.730918	8.153640	2.216238

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.721257
Cl2	C13	1.723517
O3	C12	1.334341
O3	C14	1.428804
O4	C12	1.208305
O5	C21	1.370386
O5	C18	1.368409
C6	C7	1.505587
C6	C8	1.515924
C6	C10	1.509461
C6	C9	1.508647
C7	H27	1.084014
C7	C11	1.467774
C7	C8	1.511049
C8	C12	1.476187
C8	H28	1.084447
C9	H29	1.089073
C9	H30	1.091105
C9	H31	1.091276
C10	H33	1.091194
C10	H34	1.091699
C10	H32	1.087822
C11	C13	1.326687
C11	H35	1.083442
C14	C15	1.504160
C14	H36	1.089707
C14	H37	1.091521
C15	C16	1.390057
C15	C17	1.389589
C16	H38	1.083541
C16	C18	1.386768
C17	C19	1.388151
C17	H39	1.082802
C18	C20	1.389546
C19	H40	1.081968
C19	C20	1.387150
C20	H41	1.082228
C21	C22	1.389417
C21	C23	1.388282
C22	H42	1.082620
C22	C24	1.388178
C23	C25	1.387015
C23	H43	1.082672
C24	C26	1.388661
C24	H44	1.082060
C25	H45	1.082095
C25	C26	1.388167
C26	H46	1.081671

Solvation input


CPCM Dielectric	-0.03161416Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43587940	Eh
Nuclear Repulsion	2459.92673127	Eh
Electronic Energy	-4418.36261067	Eh
One Electron Energy	-7573.86073684	Eh
Two Electron Energy	3155.49812617	Eh
Potential Energy	-3910.99114190	Eh
Kinetic Energy	1952.55526250	Eh
Virial Ratio	2.00301175
Dispersion correction	-0.023107304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.42902	18.76447	-0.66455
y	39.20510	-37.31895	1.88615
z	3.81761	-4.66787	-0.85026
μ [Debye]			5.52344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4358794	Eh
Final Single Point Energy	-1958.45898671
CPCM Dielectric	-0.03161416	Eh
Nuclear Repulsion	2459.92673127	Eh
Dispersion correction	-0.023107304	Eh

Report data

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