Permethrin_cis_CONF148_gas

Title:	Permethrin_cis_CONF148_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411367
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF148_gas
Cl	-0.855605	2.030804	2.656471
Cl	-0.048617	-0.736358	2.681991
O	0.227722	1.895832	-0.551833
O	-0.262193	4.065567	-0.702346
O	1.958520	-2.722320	-0.070890
C	-2.734396	1.424696	-1.261140
C	-2.579263	1.303128	0.218963
C	-2.046791	2.535921	-0.490084
C	-4.110031	1.765867	-1.786324
C	-1.969352	0.508954	-2.184524
C	-1.724553	0.268779	0.844649
C	-0.618841	2.923281	-0.595321
C	-0.983952	0.484922	1.921807
C	1.614746	2.183674	-0.556461
C	2.386393	0.908327	-0.360138
C	1.764532	-0.330794	-0.328174
C	3.766561	0.986941	-0.205693
C	2.519836	-1.482682	-0.146761
C	4.509046	-0.167126	-0.020116
C	3.895970	-1.409539	0.007443
C	0.716349	-2.938477	-0.595499
C	0.461023	-2.736615	-1.946812
C	-0.277980	-3.415196	0.245346
C	-0.800226	-3.011386	-2.450115
C	-1.535467	-3.694087	-0.271705
C	-1.803731	-3.487742	-1.616626
H	-3.473452	1.514952	0.801207
H	-2.651957	3.424540	-0.354689
H	-4.703763	0.860732	-1.926810
H	-4.658197	2.417972	-1.105266
H	-4.044268	2.274459	-2.749546
H	-2.547660	-0.399786	-2.360795
H	-1.809673	0.989374	-3.151093
H	-0.999352	0.202539	-1.804961
H	-1.739024	-0.736204	0.435085
H	1.898312	2.656385	-1.501718
H	1.853492	2.893989	0.239943
H	0.691897	-0.400487	-0.426394
H	4.262203	1.950255	-0.222536
H	5.581967	-0.101498	0.103766
H	4.471082	-2.313949	0.154651
H	1.244361	-2.370121	-2.598205
H	-0.062705	-3.569546	1.293839
H	-0.997009	-2.855838	-3.502749
H	-2.308651	-4.071048	0.385249
H	-2.784853	-3.706593	-2.015920

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	1.716379
Cl2	C13	1.715883
O3	C12	1.331995
O3	C14	1.416584
O4	C12	1.201445
O5	C21	1.365623
O5	C18	1.362914
C6	C10	1.508812
C6	C9	1.511485
C6	C7	1.493168
C6	C8	1.517283
C7	C8	1.518569
C7	H27	1.087866
C7	C11	1.480503
C8	C12	1.483295
C8	H28	1.083606
C9	H30	1.090673
C9	H31	1.091232
C9	H29	1.091569
C10	H33	1.091126
C10	H34	1.085752
C10	H32	1.091476
C11	C13	1.324944
C11	H35	1.085331
C14	H36	1.094247
C14	C15	1.503493
C14	H37	1.093529
C15	C16	1.386778
C15	C17	1.391006
C16	C18	1.389331
C16	H38	1.079375
C17	H39	1.083475
C17	C19	1.384772
C18	C20	1.386677
C19	H40	1.082041
C19	C20	1.385717
C20	H41	1.081842
C21	C22	1.389959
C21	C23	1.386712
C22	H42	1.082705
C22	C24	1.385483
C23	H43	1.081436
C23	C25	1.387946
C24	C26	1.388755
C24	H44	1.082108
C25	C26	1.386851
C25	H45	1.082359
C26	H46	1.081634

Total SCF energy

	Value	Units
Total Energy	-1958.41767666	Eh
Nuclear Repulsion	2777.26137166	Eh
Electronic Energy	-4735.67904831	Eh
One Electron Energy	-8207.57587140	Eh
Two Electron Energy	3471.89682309	Eh
Potential Energy	-3911.04736986	Eh
Kinetic Energy	1952.62969321	Eh
Virial Ratio	2.00296420
Dispersion correction	-0.031566716	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.38463	9.66354	-0.72109
y	-3.26516	2.52248	-0.74269
z	-26.58833	25.91731	-0.67103
μ [Debye]			3.13563

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41767666	Eh
Final Single Point Energy	-1958.44924337
Nuclear Repulsion	2777.26137166	Eh
Dispersion correction	-0.031566716	Eh

Report data

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