Cypermethrin_beta_CONF188_gas

Title:	Cypermethrin_beta_CONF188_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457039
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF188_gas
Cl	-1.382933	-1.069299	-2.526721
Cl	-2.969087	-2.790858	-4.225729
O	1.182019	-1.883123	0.457317
O	-0.605781	-1.130058	1.570026
O	0.467595	3.938487	0.430497
N	4.441726	-1.322523	0.641145
C	-1.864545	-3.900243	0.758074
C	-2.270463	-2.850210	-0.216649
C	-0.802345	-3.025647	0.115302
C	-2.234931	-3.726566	2.210248
C	-1.857905	-5.341892	0.307934
C	-2.740505	-3.166647	-1.582662
C	-0.117500	-1.920672	0.811170
C	-2.411130	-2.438030	-2.641475
C	1.906264	-0.736764	0.876880
C	1.560854	0.470454	0.036374
C	3.322095	-1.083952	0.734337
C	1.187140	1.650395	0.656574
C	1.600137	0.381018	-1.350140
C	0.869625	2.761299	-0.117450
C	1.255060	1.486033	-2.109577
C	0.896458	2.679339	-1.501563
C	1.025787	4.365623	1.603413
C	0.175005	4.883653	2.567751
C	2.399262	4.337061	1.812792
C	0.705164	5.380016	3.749155
C	2.914108	4.826906	3.002378
C	2.072880	5.348697	3.974897
H	-2.712934	-1.958351	0.220697
H	-0.199118	-3.516617	-0.639327
H	-3.217335	-4.165269	2.391826
H	-2.273419	-2.684465	2.515676
H	-1.520671	-4.240783	2.855187
H	-2.849342	-5.784738	0.421406
H	-1.164867	-5.927475	0.913205
H	-1.560344	-5.456219	-0.734759
H	-3.402192	-4.011105	-1.733944
H	1.718562	-0.520377	1.933497
H	1.129598	1.701678	1.736866
H	1.895860	-0.540335	-1.834663
H	1.278651	1.425615	-3.189349
H	0.634548	3.547333	-2.091856
H	-0.891564	4.899865	2.386433
H	3.062491	3.941453	1.053963
H	0.040686	5.786368	4.500157
H	3.983649	4.805424	3.164348
H	2.481870	5.731955	4.899774

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	C14	1.715745
Cl2	C14	1.716294
O3	C15	1.419402
O3	C13	1.347357
O4	C13	1.199730
O5	C20	1.359281
O5	C23	1.367390
N6	C17	1.148553
C7	C9	1.518665
C7	C10	1.508694
C7	C11	1.510305
C7	C8	1.489102
C8	C9	1.515368
C8	H29	1.087412
C8	C12	1.478872
C9	C13	1.474522
C9	H30	1.083697
C10	H31	1.091123
C10	H33	1.091115
C10	H32	1.086620
C11	H34	1.091758
C11	H36	1.090331
C11	H35	1.090670
C12	H37	1.083432
C12	C14	1.326822
C15	C17	1.464730
C15	H38	1.094758
C15	C16	1.511004
C16	C19	1.389951
C16	C18	1.384403
C18	H39	1.083038
C18	C20	1.390696
C19	H40	1.082177
C19	C21	1.384515
C20	C22	1.386797
C21	H41	1.081718
C21	C22	1.386454
C22	H42	1.081876
C23	C25	1.389636
C23	C24	1.386410
C24	H43	1.081993
C24	C26	1.386781
C25	C27	1.385687
C25	H44	1.082682
C26	C28	1.386574
C26	H45	1.081969
C27	H46	1.081949
C27	C28	1.387704
C28	H47	1.081461

Total SCF energy

	Value	Units
Total Energy	-2050.65913987	Eh
Nuclear Repulsion	2805.82238127	Eh
Electronic Energy	-4856.48152114	Eh
One Electron Energy	-8387.16096462	Eh
Two Electron Energy	3530.67944348	Eh
Potential Energy	-4095.20617467	Eh
Kinetic Energy	2044.54703480	Eh
Virial Ratio	2.00298947
Dispersion correction	-0.025650884	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09067	-3.33043	-1.23976
y	-0.51136	0.20900	-0.30235
z	26.99090	-26.63396	0.35694
μ [Debye]			3.36809

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65913987	Eh
Final Single Point Energy	-2050.68479075
Nuclear Repulsion	2805.82238127	Eh
Dispersion correction	-0.025650884	Eh

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