Permethrin_trans_CONF19_gas

Title:	Permethrin_trans_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418005
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_CONF19_gas
Cl	2.460879	-4.526286	-1.061833
Cl	4.922444	-3.478967	-2.141712
O	-1.128449	-1.192556	-0.574668
O	-0.911183	0.260566	-2.257294
O	-3.099640	2.709017	1.991491
C	1.640573	-0.257702	0.358976
C	1.774242	-1.504714	-0.466510
C	1.018412	-0.304453	-1.019109
C	2.825828	0.669277	0.505814
C	0.815384	-0.321500	1.623046
C	3.037727	-1.895388	-1.101821
C	-0.424174	-0.361848	-1.354736
C	3.413811	-3.135081	-1.390616
C	-2.527060	-1.269535	-0.820790
C	-3.263970	-0.013403	-0.443702
C	-2.833350	0.760861	0.622822
C	-4.404370	0.360293	-1.143494
C	-3.516388	1.921069	0.957330
C	-5.105090	1.497296	-0.773539
C	-4.660763	2.294109	0.270189
C	-1.769900	2.993236	2.103517
C	-1.228023	3.024225	3.380865
C	-0.980302	3.286116	0.996194
C	0.106305	3.361472	3.551495
C	0.352200	3.618772	1.182360
C	0.903224	3.657938	2.455864
H	1.145649	-2.327492	-0.147871
H	1.549795	0.274732	-1.765759
H	2.487824	1.647851	0.847942
H	3.527380	0.281924	1.246608
H	3.373170	0.823547	-0.423550
H	1.465072	-0.572518	2.463198
H	0.364381	0.648872	1.840477
H	0.029575	-1.070786	1.584278
H	3.733462	-1.111951	-1.375009
H	-2.719771	-1.520873	-1.866424
H	-2.864983	-2.107055	-0.208377
H	-1.954056	0.477238	1.187075
H	-4.738510	-0.227974	-1.988854
H	-5.991244	1.785669	-1.323027
H	-5.184656	3.199387	0.546348
H	-1.855168	2.791081	4.231270
H	-1.397788	3.257682	-0.002146
H	0.523996	3.386929	4.549278
H	0.961209	3.854623	0.319299
H	1.943185	3.922257	2.593050

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	1.718031
Cl2	C13	1.719993
O3	C14	1.422187
O3	C12	1.339621
O4	C12	1.199662
O5	C18	1.365295
O5	C21	1.364382
C6	C8	1.512742
C6	C7	1.501444
C6	C10	1.510920
C6	C9	1.511847
C7	C8	1.522259
C7	H27	1.083339
C7	C11	1.467188
C8	H28	1.084117
C8	C12	1.482226
C9	H30	1.091326
C9	H29	1.090369
C9	H31	1.089541
C10	H32	1.091311
C10	H33	1.091926
C10	H34	1.086475
C11	C13	1.327283
C11	H35	1.082798
C14	C15	1.504360
C14	H37	1.091183
C14	H36	1.092547
C15	C16	1.386503
C15	C17	1.389198
C16	C18	1.387270
C16	H38	1.082581
C17	H39	1.082747
C17	C19	1.385876
C18	C20	1.385971
C19	C20	1.386256
C19	H40	1.081834
C20	H41	1.081784
C21	C23	1.391189
C21	C22	1.387879
C22	C24	1.386824
C22	H42	1.082061
C23	H43	1.082491
C23	C25	1.385958
C24	C26	1.386859
C24	H44	1.081982
C25	H45	1.082309
C25	C26	1.388155
C26	H46	1.081759

Total SCF energy

	Value	Units
Total Energy	-1958.42299889	Eh
Nuclear Repulsion	2580.06323634	Eh
Electronic Energy	-4538.48623523	Eh
One Electron Energy	-7812.91999974	Eh
Two Electron Energy	3274.43376451	Eh
Potential Energy	-3911.04153977	Eh
Kinetic Energy	1952.61854088	Eh
Virial Ratio	2.00297265
Dispersion correction	-0.026946787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.06890	15.07299	0.00409
y	27.81025	-27.58048	0.22977
z	15.85824	-15.17326	0.68499
μ [Debye]			1.83647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42299889	Eh
Final Single Point Energy	-1958.44994568
Nuclear Repulsion	2580.06323634	Eh
Dispersion correction	-0.026946787	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License