Permethrin_cis_CONF134_gas

Title:	Permethrin_cis_CONF134_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460987
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF134_gas
Cl	-0.170963	2.758223	2.212700
Cl	0.225323	-0.057386	2.705701
O	0.077309	1.796561	-0.936115
O	-0.200473	3.870732	-1.714986
O	2.128643	-2.944361	-0.274113
C	-3.007094	1.678242	-0.993826
C	-2.536520	1.879535	0.410532
C	-2.037951	2.803255	-0.685703
C	-4.415148	2.112734	-1.327289
C	-2.568336	0.458036	-1.767338
C	-1.698153	0.871080	1.094934
C	-0.638808	2.891804	-1.172880
C	-0.691183	1.153406	1.906317
C	1.471886	1.824448	-1.239265
C	2.110422	0.718465	-0.454742
C	1.806490	-0.604601	-0.755294
C	2.985751	1.004796	0.582705
C	2.369313	-1.629390	-0.009986
C	3.566571	-0.027921	1.304634
C	3.257336	-1.345214	1.020022
C	0.896091	-3.338186	-0.706793
C	-0.274000	-2.878299	-0.113341
C	0.845904	-4.268323	-1.734277
C	-1.494904	-3.352566	-0.566025
C	-0.382652	-4.742107	-2.169237
C	-1.557543	-4.282940	-1.593873
H	-3.244472	2.366711	1.077285
H	-2.487787	3.789149	-0.682403
H	-4.722802	2.982489	-0.745733
H	-4.502498	2.373508	-2.383113
H	-5.125808	1.310074	-1.121843
H	-3.280542	-0.354436	-1.609224
H	-2.552994	0.670685	-2.837520
H	-1.585062	0.088127	-1.488348
H	-1.942293	-0.175237	0.952669
H	1.614265	1.688377	-2.314854
H	1.901165	2.790886	-0.970985
H	1.129484	-0.831554	-1.570553
H	3.213613	2.033846	0.828786
H	4.252589	0.196352	2.110278
H	3.695303	-2.156694	1.586059
H	-0.228751	-2.164760	0.699937
H	1.766882	-4.618610	-2.181391
H	-2.406060	-2.997993	-0.101589
H	-0.418143	-5.469934	-2.969015
H	-2.514136	-4.650580	-1.938869

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	1.714624
Cl2	C13	1.716105
O3	C14	1.427418
O3	C12	1.329826
O4	C12	1.201797
O5	C18	1.362657
O5	C21	1.364366
C6	C9	1.510827
C6	C7	1.494717
C6	C8	1.516520
C6	C10	1.509878
C7	C11	1.479272
C7	H27	1.087702
C7	C8	1.517749
C8	H28	1.083674
C8	C12	1.484178
C9	H29	1.090565
C9	H30	1.091053
C9	H31	1.091563
C10	H32	1.091947
C10	H33	1.091212
C10	H34	1.086966
C11	C13	1.323646
C11	H35	1.083800
C14	C15	1.498801
C14	H37	1.090989
C14	H36	1.093471
C15	C17	1.387257
C15	C16	1.390399
C16	H38	1.083740
C16	C18	1.386523
C17	C19	1.387457
C17	H39	1.082322
C18	C20	1.389337
C19	H40	1.081657
C19	C20	1.382712
C20	H41	1.081995
C21	C22	1.390250
C21	C23	1.386866
C22	H42	1.082870
C22	C24	1.385806
C23	H43	1.082041
C23	C25	1.386727
C24	C26	1.387801
C24	H44	1.082418
C25	H45	1.081960
C25	C26	1.386451
C26	H46	1.081319

Total SCF energy

	Value	Units
Total Energy	-1958.41718654	Eh
Nuclear Repulsion	2749.63701750	Eh
Electronic Energy	-4708.05420404	Eh
One Electron Energy	-8152.33812794	Eh
Two Electron Energy	3444.28392391	Eh
Potential Energy	-3911.06751023	Eh
Kinetic Energy	1952.65032369	Eh
Virial Ratio	2.00295335
Dispersion correction	-0.030490156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.09436	15.26691	-0.82744
y	-7.64079	6.92845	-0.71234
z	-21.50343	21.40026	-0.10317
μ [Debye]			2.78757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.41718654	Eh
Final Single Point Energy	-1958.44767669
Nuclear Repulsion	2749.6370175	Eh
Dispersion correction	-0.030490156	Eh

Report data

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