Permethrin_trans_CONF48_gas

Title:	Permethrin_trans_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461226
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF48_gas
Cl	4.471645	-2.340898	1.370987
Cl	4.587747	-4.872607	-0.009517
O	-1.723369	-1.749884	0.199826
O	-0.246871	-0.248691	0.962524
O	-3.289411	3.656727	0.231718
C	1.373660	-1.090479	-1.564498
C	1.899329	-1.830937	-0.368843
C	0.415261	-1.856465	-0.678026
C	1.592542	-1.655757	-2.948218
C	1.424010	0.418199	-1.535353
C	2.672181	-3.072876	-0.492837
C	-0.519535	-1.178554	0.250104
C	3.762119	-3.378569	0.200705
C	-2.768213	-1.172508	0.989805
C	-3.396788	-0.004506	0.285635
C	-3.028289	1.293665	0.612028
C	-4.336879	-0.223275	-0.716962
C	-3.588728	2.363883	-0.074346
C	-4.902493	0.850228	-1.384199
C	-4.525447	2.147367	-1.073857
C	-1.997784	4.036402	0.454074
C	-0.915338	3.448622	-0.189158
C	-1.803800	5.097843	1.327748
C	0.361728	3.928767	0.056845
C	-0.522417	5.572997	1.555051
C	0.567471	4.988796	0.926403
H	2.167250	-1.197278	0.468868
H	0.027813	-2.773150	-1.108533
H	1.475596	-2.737765	-2.995576
H	0.876852	-1.223584	-3.648932
H	2.595183	-1.415444	-3.305336
H	2.366492	0.757264	-1.968611
H	0.615153	0.842202	-2.134288
H	1.349127	0.826704	-0.530947
H	2.331281	-3.817973	-1.200997
H	-3.491429	-1.977336	1.118448
H	-2.394332	-0.889193	1.974658
H	-2.295634	1.465936	1.390071
H	-4.630944	-1.234186	-0.970986
H	-5.638132	0.679738	-2.158950
H	-4.956560	2.992687	-1.593827
H	-1.057911	2.622493	-0.872943
H	-2.657819	5.545173	1.819221
H	1.202663	3.465907	-0.442976
H	-0.377017	6.400143	2.237276
H	1.567333	5.356611	1.111746

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	1.717483
Cl2	C13	1.719885
O3	C12	1.333477
O3	C14	1.431478
O4	C12	1.202719
O5	C21	1.364513
O5	C18	1.361878
C6	C10	1.509799
C6	C8	1.513637
C6	C9	1.510672
C6	C7	1.501398
C7	C8	1.516148
C7	C11	1.468022
C7	H27	1.084004
C8	H28	1.084326
C8	C12	1.481497
C9	H30	1.090865
C9	H31	1.091134
C9	H29	1.089339
C10	H32	1.091307
C10	H33	1.092132
C10	H34	1.086883
C11	C13	1.327559
C11	H35	1.082993
C14	H37	1.090867
C14	C15	1.501729
C14	H36	1.089651
C15	C16	1.388370
C15	C17	1.391701
C16	H38	1.082502
C16	C18	1.389449
C17	H39	1.083025
C17	C19	1.384750
C18	C20	1.386847
C19	H40	1.081883
C19	C20	1.386018
C20	H41	1.082032
C21	C23	1.388378
C21	C22	1.389576
C22	H42	1.081840
C22	C24	1.386346
C23	C25	1.385417
C23	H43	1.082127
C24	H44	1.082235
C24	C26	1.386406
C25	H45	1.082009
C25	C26	1.387208
C26	H46	1.081371

Total SCF energy

	Value	Units
Total Energy	-1958.42648717	Eh
Nuclear Repulsion	2506.69254269	Eh
Electronic Energy	-4465.11902986	Eh
One Electron Energy	-7666.50091064	Eh
Two Electron Energy	3201.38188077	Eh
Potential Energy	-3911.04932017	Eh
Kinetic Energy	1952.62283299	Eh
Virial Ratio	2.00297224
Dispersion correction	-0.023674368	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.77424	22.20495	-0.56930
y	22.17890	-22.46279	-0.28389
z	-14.04127	13.24535	-0.79592
μ [Debye]			2.58986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42648717	Eh
Final Single Point Energy	-1958.45016154
Nuclear Repulsion	2506.69254269	Eh
Dispersion correction	-0.023674368	Eh

Report data

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