Permethrin_cis_CONF43_gas

Title:	Permethrin_cis_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461060
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_CONF43_gas
Cl	-2.730411	-0.767337	1.840629
Cl	-2.333891	-1.793949	-0.824289
O	1.334748	3.141452	0.040121
O	0.067010	2.420231	-1.656828
O	2.107539	-2.051646	-1.033659
C	-2.362573	3.372677	0.001668
C	-2.044189	2.020460	0.566815
C	-0.942490	3.076748	0.415408
C	-3.106290	4.314750	0.920978
C	-2.758904	3.546427	-1.444422
C	-2.052269	0.799567	-0.248952
C	0.167914	2.842733	-0.533189
C	-2.334615	-0.418103	0.200017
C	2.538059	2.785085	-0.651769
C	2.965415	1.398508	-0.262702
C	2.361917	0.286925	-0.845082
C	3.922768	1.211010	0.725989
C	2.707708	-0.985665	-0.427180
C	4.278479	-0.069595	1.125192
C	3.670797	-1.175445	0.555903
C	1.249119	-2.833091	-0.318410
C	0.895639	-4.043816	-0.903049
C	0.715849	-2.466602	0.910822
C	0.010738	-4.886539	-0.253658
C	-0.164489	-3.327627	1.551253
C	-0.521172	-4.537441	0.980122
H	-2.338823	1.868727	1.598421
H	-0.623300	3.521139	1.350769
H	-2.904144	5.353871	0.656035
H	-4.182737	4.153683	0.845055
H	-2.824751	4.178542	1.965901
H	-2.556175	4.569014	-1.766157
H	-2.243724	2.885079	-2.132577
H	-3.831471	3.375009	-1.547681
H	-1.810307	0.874523	-1.299661
H	2.405152	2.877276	-1.730070
H	3.278143	3.518657	-0.333686
H	1.617870	0.403465	-1.621674
H	4.396047	2.068997	1.187307
H	5.032819	-0.207427	1.888294
H	3.939335	-2.177031	0.866527
H	1.315703	-4.312362	-1.863457
H	0.965565	-1.518665	1.368008
H	-0.260424	-5.826853	-0.715621
H	-0.583013	-3.034178	2.504353
H	-1.211633	-5.198528	1.485468

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	1.723435
Cl2	C13	1.715271
O3	C12	1.333949
O3	C14	1.433062
O4	C12	1.204680
O5	C18	1.365407
O5	C21	1.363496
C6	C7	1.499750
C6	C8	1.508440
C6	C10	1.509451
C6	C9	1.511869
C7	C8	1.533757
C7	C11	1.468374
C7	H27	1.083533
C8	H28	1.083635
C8	C12	1.479053
C9	H29	1.091252
C9	H30	1.091075
C9	H31	1.090725
C10	H32	1.091007
C10	H34	1.091076
C10	H33	1.084596
C11	H35	1.080811
C11	C13	1.328161
C14	H37	1.089509
C14	H36	1.090365
C14	C15	1.502199
C15	C16	1.392477
C15	C17	1.388953
C16	H38	1.081796
C16	C18	1.383365
C17	H39	1.083028
C17	C19	1.387747
C18	C20	1.389248
C19	C20	1.384295
C19	H40	1.081828
C20	H41	1.082485
C21	C22	1.390182
C21	C23	1.389137
C22	C24	1.383814
C22	H42	1.082106
C23	H43	1.081648
C23	C25	1.387988
C24	C26	1.388168
C24	H44	1.082187
C25	C26	1.384581
C25	H45	1.081515
C26	H46	1.081271

Total SCF energy

	Value	Units
Total Energy	-1958.42367880	Eh
Nuclear Repulsion	2677.90622655	Eh
Electronic Energy	-4636.32990535	Eh
One Electron Energy	-8009.56226671	Eh
Two Electron Energy	3373.23236136	Eh
Potential Energy	-3911.04685890	Eh
Kinetic Energy	1952.62318010	Eh
Virial Ratio	2.00297062
Dispersion correction	-0.026874212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21225	-4.99879	0.21346
y	20.04382	-19.04193	1.00189
z	0.26271	0.46143	0.72414
μ [Debye]			3.18863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4236788	Eh
Final Single Point Energy	-1958.45055301
Nuclear Repulsion	2677.90622655	Eh
Dispersion correction	-0.026874212	Eh

Report data

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