Permethrin_trans_CONF129_gas

Title:	Permethrin_trans_CONF129_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461141
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_CONF129_gas
Cl	5.009206	-2.204128	-0.086131
Cl	4.838945	-5.080261	-0.229777
O	-1.329730	-1.665982	0.914172
O	0.321065	-0.179472	0.630458
O	-2.756495	3.569429	-0.644607
C	0.931307	-2.044084	-1.826325
C	1.925184	-2.271186	-0.722033
C	0.443452	-2.324136	-0.420200
C	0.685074	-3.131127	-2.845499
C	0.830241	-0.656192	-2.412120
C	2.713922	-3.505995	-0.619945
C	-0.158962	-1.261200	0.418068
C	4.011501	-3.576675	-0.348871
C	-2.089123	-0.719823	1.671342
C	-2.876595	0.191652	0.773245
C	-2.434377	1.483142	0.518857
C	-4.041392	-0.271093	0.168776
C	-3.166061	2.310143	-0.325108
C	-4.757023	0.556047	-0.680579
C	-4.328324	1.850933	-0.926969
C	-2.180550	4.363369	0.304677
C	-1.102556	5.144019	-0.086281
C	-2.675921	4.443904	1.600745
C	-0.521075	6.012391	0.824600
C	-2.077283	5.307876	2.503998
C	-1.000756	6.095910	2.123065
H	2.419567	-1.372644	-0.370850
H	0.009003	-3.307081	-0.274540
H	-0.282634	-2.983076	-3.327075
H	1.451247	-3.107455	-3.622081
H	0.681805	-4.132101	-2.415484
H	1.084078	0.125242	-1.700781
H	1.509095	-0.568509	-3.262003
H	-0.181294	-0.463237	-2.774430
H	2.204552	-4.450713	-0.765160
H	-2.758557	-1.328329	2.279099
H	-1.441254	-0.153246	2.341811
H	-1.513379	1.833548	0.966979
H	-4.388964	-1.277924	0.364332
H	-5.664544	0.197653	-1.148014
H	-4.885578	2.507378	-1.582171
H	-0.730105	5.069576	-1.099399
H	-3.523403	3.842363	1.903308
H	0.318393	6.621102	0.515782
H	-2.464359	5.369598	3.512589
H	-0.539929	6.769415	2.832675

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	1.717071
Cl2	C13	1.720354
O3	C14	1.430105
O3	C12	1.334416
O4	C12	1.202361
O5	C21	1.364988
O5	C18	1.362213
C6	C10	1.509839
C6	C7	1.502940
C6	C9	1.510301
C6	C8	1.514470
C7	C11	1.468769
C7	C8	1.513088
C7	H27	1.084030
C8	H28	1.084502
C8	C12	1.481698
C9	H30	1.091174
C9	H29	1.091006
C9	H31	1.089437
C10	H34	1.091652
C10	H32	1.086773
C10	H33	1.091253
C11	C13	1.327474
C11	H35	1.083068
C14	C15	1.502490
C14	H36	1.089858
C14	H37	1.090996
C15	C16	1.388602
C15	C17	1.391498
C16	H38	1.082513
C16	C18	1.389809
C17	H39	1.082939
C17	C19	1.384808
C18	C20	1.387071
C19	C20	1.386081
C19	H40	1.081913
C20	H41	1.082008
C21	C23	1.389846
C21	C22	1.387204
C22	H42	1.081975
C22	C24	1.386324
C23	H43	1.082415
C23	C25	1.385886
C24	H44	1.081945
C24	C26	1.386752
C25	H45	1.082078
C25	C26	1.387450
C26	H46	1.081442

Total SCF energy

	Value	Units
Total Energy	-1958.42677686	Eh
Nuclear Repulsion	2450.12621111	Eh
Electronic Energy	-4408.55298797	Eh
One Electron Energy	-7553.56613197	Eh
Two Electron Energy	3145.01314401	Eh
Potential Energy	-3911.04497175	Eh
Kinetic Energy	1952.61819490	Eh
Virial Ratio	2.00297477
Dispersion correction	-0.021864140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.11883	30.06846	-1.05036
y	18.64163	-18.90293	-0.26130
z	-6.38005	6.28556	-0.09449
μ [Debye]			2.76164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42677686	Eh
Final Single Point Energy	-1958.448641
Nuclear Repulsion	2450.12621111	Eh
Dispersion correction	-0.021864140	Eh

Report data

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