Permethrin_trans_CONF126_gas

Title:	Permethrin_trans_CONF126_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418042
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_CONF126_gas
Cl	2.990298	-4.645286	-3.159785
Cl	5.551100	-3.855580	-2.094201
O	-0.076545	0.279831	-0.832776
O	-0.762144	-1.688585	-1.662662
O	-3.711752	3.731028	1.848331
C	1.172108	-2.789820	0.533916
C	1.799162	-2.894988	-0.826071
C	1.234776	-1.567916	-0.359959
C	2.045436	-2.751607	1.766014
C	-0.131128	-3.515396	0.766118
C	3.247607	-3.036380	-1.013972
C	0.025734	-1.034913	-1.030033
C	3.838903	-3.750807	-1.964062
C	-1.214868	0.967046	-1.363712
C	-2.279446	1.131561	-0.315811
C	-2.462501	2.369497	0.287558
C	-3.081294	0.056481	0.057291
C	-3.436836	2.531546	1.266209
C	-4.045264	0.227273	1.037214
C	-4.225255	1.456872	1.650150
C	-2.732882	4.661250	2.043258
C	-3.057899	5.985009	1.785061
C	-1.478514	4.328106	2.539951
C	-2.124534	6.980264	2.030216
C	-0.550955	5.332590	2.768945
C	-0.866339	6.659929	2.517054
H	1.184535	-3.396383	-1.564551
H	1.948581	-0.811814	-0.052808
H	2.352946	-3.759093	2.050430
H	2.946824	-2.153613	1.637124
H	1.493475	-2.322498	2.603460
H	0.074390	-4.519868	1.139370
H	-0.732160	-2.999982	1.517861
H	-0.730184	-3.612714	-0.135134
H	3.905520	-2.515874	-0.329105
H	-0.841726	1.939774	-1.683789
H	-1.601959	0.443964	-2.238693
H	-1.848643	3.209608	-0.014466
H	-2.958008	-0.904844	-0.422721
H	-4.669790	-0.606803	1.328555
H	-4.980281	1.594573	2.412830
H	-4.040847	6.226963	1.402799
H	-1.227973	3.296585	2.751392
H	-2.384119	8.011988	1.833182
H	0.425122	5.072257	3.156570
H	-0.138396	7.437853	2.702639

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	1.717550
Cl2	C13	1.720329
O3	C12	1.333388
O3	C14	1.431760
O4	C12	1.203436
O5	C21	1.364367
O5	C18	1.361324
C6	C9	1.510704
C6	C7	1.501273
C6	C10	1.509570
C6	C8	1.515252
C7	C11	1.467410
C7	H27	1.083751
C7	C8	1.515557
C8	H28	1.084228
C8	C12	1.481511
C9	H30	1.089362
C9	H31	1.090922
C9	H29	1.091093
C10	H33	1.091791
C10	H32	1.091109
C10	H34	1.086551
C11	C13	1.327670
C11	H35	1.082968
C14	C15	1.502827
C14	H36	1.089901
C14	H37	1.090434
C15	C16	1.389262
C15	C17	1.392107
C16	H38	1.083433
C16	C18	1.390448
C17	C19	1.385156
C17	H39	1.081553
C18	C20	1.387061
C19	C20	1.385641
C19	H40	1.081940
C20	H41	1.081992
C21	C23	1.389650
C21	C22	1.387314
C22	H42	1.082059
C22	C24	1.386291
C23	H43	1.082365
C23	C25	1.386287
C24	C26	1.386608
C24	H44	1.081971
C25	H45	1.082013
C25	C26	1.387352
C26	H46	1.081438

Total SCF energy

	Value	Units
Total Energy	-1958.42670942	Eh
Nuclear Repulsion	2403.58353782	Eh
Electronic Energy	-4362.01024723	Eh
One Electron Energy	-7460.09383267	Eh
Two Electron Energy	3098.08358544	Eh
Potential Energy	-3911.03634090	Eh
Kinetic Energy	1952.60963148	Eh
Virial Ratio	2.00297913
Dispersion correction	-0.021412436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.54136	22.61161	0.07026
y	20.40226	-19.66243	0.73983
z	24.35334	-23.42527	0.92806
μ [Debye]			3.02205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42670942	Eh
Final Single Point Energy	-1958.44812185
Nuclear Repulsion	2403.58353782	Eh
Dispersion correction	-0.021412436	Eh

Report data

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