Cypermethrin_beta_CONF124_gas

Title:	Cypermethrin_beta_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457022
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_CONF124_gas
Cl	-1.169113	0.238726	1.231566
Cl	-4.040365	0.527892	1.063706
O	1.386660	-1.617376	-1.103055
O	1.367324	-2.940165	0.702862
O	0.997464	3.208189	0.770388
N	3.789960	-0.276361	-2.947520
C	-1.469218	-3.819861	-0.339503
C	-1.604953	-2.703595	0.637019
C	-0.649321	-2.558686	-0.533027
C	-0.818918	-5.103727	0.113908
C	-2.564746	-4.029368	-1.358335
C	-2.787221	-1.817628	0.703809
C	0.785951	-2.434955	-0.217547
C	-2.684563	-0.521259	0.968515
C	2.683996	-1.153637	-0.749333
C	2.592178	-0.057208	0.284966
C	3.287625	-0.667023	-1.991585
C	1.857709	1.087467	-0.011538
C	3.180651	-0.220746	1.526213
C	1.719212	2.075113	0.952016
C	3.039033	0.778522	2.480698
C	2.313630	1.920200	2.202776
C	0.554955	3.536647	-0.485805
C	-0.794023	3.411187	-0.775272
C	1.445309	4.028300	-1.429314
C	-1.256238	3.796123	-2.025717
C	0.972627	4.401600	-2.677402
C	-0.377202	4.287565	-2.978898
H	-1.103237	-2.862067	1.588382
H	-0.982691	-1.913304	-1.337222
H	-1.577351	-5.772493	0.524293
H	-0.060769	-4.948893	0.876991
H	-0.349473	-5.615456	-0.727683
H	-3.365991	-4.641542	-0.939903
H	-2.176514	-4.549805	-2.234610
H	-3.004874	-3.092623	-1.701782
H	-3.777147	-2.231568	0.553538
H	3.303258	-1.972707	-0.370640
H	1.393183	1.197399	-0.983712
H	3.730084	-1.123531	1.756499
H	3.492593	0.660410	3.455416
H	2.194761	2.697910	2.945619
H	-1.472192	3.021566	-0.027711
H	2.496211	4.120213	-1.186494
H	-2.309811	3.705829	-2.254412
H	1.663791	4.784662	-3.416061
H	-0.741840	4.583946	-3.953085

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	1.715623
Cl2	C14	1.716968
O3	C13	1.346630
O3	C15	1.422411
O4	C13	1.200160
O5	C23	1.371758
O5	C20	1.355644
N6	C17	1.148377
C7	C9	1.516656
C7	C10	1.508901
C7	C8	1.489318
C7	C11	1.510660
C8	C9	1.517643
C8	H29	1.087163
C8	C12	1.478904
C9	H30	1.083690
C9	C13	1.474735
C10	H32	1.086765
C10	H31	1.091277
C10	H33	1.091110
C11	H35	1.090613
C11	H36	1.090486
C11	H34	1.091712
C12	H37	1.083458
C12	C14	1.327095
C15	C17	1.464360
C15	H38	1.094427
C15	C16	1.510087
C16	C19	1.383380
C16	C18	1.391991
C18	C20	1.386745
C18	H39	1.083047
C19	C21	1.389113
C19	H40	1.081633
C20	C22	1.393460
C21	C22	1.380898
C21	H41	1.081546
C22	H42	1.082025
C23	C25	1.387322
C23	C24	1.385378
C24	H43	1.081927
C24	C26	1.387599
C25	H44	1.082499
C25	C27	1.385823
C26	H45	1.081883
C26	C28	1.386641
C27	H46	1.081694
C27	C28	1.387783
C28	H47	1.081593

Total SCF energy

	Value	Units
Total Energy	-2050.65897614	Eh
Nuclear Repulsion	2946.01916935	Eh
Electronic Energy	-4996.67814549	Eh
One Electron Energy	-8667.73620728	Eh
Two Electron Energy	3671.05806179	Eh
Potential Energy	-4095.20717002	Eh
Kinetic Energy	2044.54819388	Eh
Virial Ratio	2.00298882
Dispersion correction	-0.028143611	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.16240	-4.32763	-1.16523
y	-15.54562	14.88132	-0.66430
z	-8.97045	9.40139	0.43094
μ [Debye]			3.58093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65897614	Eh
Final Single Point Energy	-2050.68711975
Nuclear Repulsion	2946.01916935	Eh
Dispersion correction	-0.028143611	Eh

Report data

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