Permethrin_cis_CONF186_gas

Title:	Permethrin_cis_CONF186_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461018
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_CONF186_gas
Cl	-5.027779	0.588569	-0.238438
Cl	-3.912514	0.361476	-2.887290
O	1.155036	2.389547	0.864639
O	0.176750	2.661405	-1.126591
O	3.595081	-2.368119	1.465496
C	-2.186313	3.786341	0.585253
C	-2.500081	2.333140	0.379691
C	-1.125263	2.750273	0.888521
C	-2.804491	4.449475	1.793217
C	-2.068880	4.715480	-0.597227
C	-2.701674	1.756783	-0.956906
C	0.101801	2.597529	0.074180
C	-3.741021	1.007518	-1.302389
C	2.424666	2.165453	0.242487
C	2.599656	0.724723	-0.144311
C	2.985927	-0.198868	0.819826
C	2.358236	0.296871	-1.444408
C	3.147681	-1.534516	0.485343
C	2.519307	-1.041240	-1.769814
C	2.917934	-1.963740	-0.816509
C	3.135850	-3.650261	1.545832
C	4.055176	-4.629435	1.893224
C	1.798419	-3.975600	1.352708
C	3.632185	-5.939683	2.053678
C	1.392378	-5.292360	1.504532
C	2.302200	-6.278933	1.855621
H	-3.115188	1.885942	1.152230
H	-0.962865	2.555118	1.941949
H	-2.901738	3.763098	2.635148
H	-2.199168	5.295530	2.122957
H	-3.801217	4.824659	1.555618
H	-3.062176	5.070063	-0.876801
H	-1.469164	5.588103	-0.333238
H	-1.618895	4.261898	-1.474596
H	-1.962710	1.944616	-1.723120
H	2.552374	2.822602	-0.618607
H	3.154821	2.450189	0.999573
H	3.174673	0.114914	1.839711
H	2.041048	1.006092	-2.196212
H	2.338758	-1.373472	-2.783429
H	3.053227	-3.003140	-1.086093
H	5.091810	-4.357311	2.042255
H	1.078329	-3.211001	1.090978
H	4.351443	-6.699942	2.328176
H	0.350755	-5.544170	1.354964
H	1.976209	-7.302960	1.976750

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	1.721411
Cl2	C13	1.720085
O3	C12	1.333186
O3	C14	1.431521
O4	C12	1.204802
O5	C18	1.362263
O5	C21	1.364271
C6	C9	1.510320
C6	C8	1.513683
C6	C10	1.508426
C6	C7	1.500833
C7	H27	1.084048
C7	C11	1.469462
C7	C8	1.524150
C8	C12	1.480597
C8	H28	1.083591
C9	H30	1.091308
C9	H31	1.091182
C9	H29	1.090604
C10	H34	1.085357
C10	H32	1.091113
C10	H33	1.091247
C11	C13	1.327026
C11	H35	1.080941
C14	C15	1.501978
C14	H37	1.089670
C14	H36	1.090705
C15	C16	1.389887
C15	C17	1.389818
C16	C18	1.386362
C16	H38	1.083628
C17	C19	1.386497
C17	H39	1.081116
C18	C20	1.389905
C19	H40	1.081846
C19	C20	1.385172
C20	H41	1.082281
C21	C23	1.389915
C21	C22	1.387308
C22	H42	1.082068
C22	C24	1.386152
C23	C25	1.386282
C23	H43	1.082425
C24	C26	1.386787
C24	H44	1.081977
C25	C26	1.387215
C25	H45	1.082015
C26	H46	1.081468

Total SCF energy

	Value	Units
Total Energy	-1958.42584956	Eh
Nuclear Repulsion	2454.16306122	Eh
Electronic Energy	-4412.58891078	Eh
One Electron Energy	-7561.63520525	Eh
Two Electron Energy	3149.04629447	Eh
Potential Energy	-3911.04424305	Eh
Kinetic Energy	1952.61839349	Eh
Virial Ratio	2.00297419
Dispersion correction	-0.021547047	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.09211	-19.71382	0.37829
y	8.57612	-8.28696	0.28917
z	12.72759	-12.08017	0.64741
μ [Debye]			2.04273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42584956	Eh
Final Single Point Energy	-1958.44739661
Nuclear Repulsion	2454.16306122	Eh
Dispersion correction	-0.021547047	Eh

Report data

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