Cypermethrin_beta_CONF296_gas

Title:	Cypermethrin_beta_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457090
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_CONF296_gas
Cl	-4.578081	-1.651071	0.082578
Cl	-4.916584	-2.097471	-2.746374
O	1.780872	-2.001128	-0.299621
O	0.329217	-1.825263	1.398015
O	0.865248	3.189911	1.324448
N	5.088624	-2.076361	-0.216364
C	-0.996989	-4.264727	-0.097511
C	-1.771949	-2.999630	-0.320013
C	-0.280120	-3.020415	-0.583637
C	-0.829375	-4.748254	1.322274
C	-1.106117	-5.393556	-1.094446
C	-2.698574	-2.826149	-1.445794
C	0.598636	-2.225881	0.298799
C	-3.900015	-2.266078	-1.370403
C	2.713753	-1.175972	0.395733
C	2.535063	0.269003	0.002637
C	4.040010	-1.685867	0.041831
C	1.830671	1.113622	0.847697
C	3.018098	0.736518	-1.213629
C	1.603490	2.431567	0.472788
C	2.785667	2.052016	-1.575879
C	2.077034	2.905402	-0.744410
C	1.087937	4.536273	1.409327
C	-0.016270	5.374120	1.378353
C	2.366082	5.054365	1.578830
C	0.161423	6.742152	1.521407
C	2.529969	6.424128	1.709827
C	1.432517	7.273395	1.680693
H	-2.049935	-2.480894	0.590205
H	0.037385	-3.048796	-1.619964
H	0.092440	-5.322969	1.428733
H	-1.660099	-5.406455	1.581683
H	-0.808896	-3.939768	2.048739
H	-0.245647	-6.058353	-1.008450
H	-1.147714	-5.052435	-2.128322
H	-2.004012	-5.983634	-0.904967
H	-2.389832	-3.172748	-2.424311
H	2.590685	-1.287179	1.477032
H	1.441329	0.754960	1.791970
H	3.579124	0.084628	-1.870848
H	3.157017	2.422100	-2.521875
H	1.896159	3.928892	-1.045368
H	-1.004285	4.951531	1.250603
H	3.224746	4.395520	1.613542
H	-0.701461	7.394876	1.500750
H	3.524938	6.828150	1.843250
H	1.567764	8.341116	1.786689

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	1.717312
Cl2	C14	1.719051
O3	C13	1.343987
O3	C15	1.426417
O4	C13	1.200565
O5	C20	1.358459
O5	C23	1.367291
N6	C17	1.148365
C7	C9	1.516091
C7	C10	1.509199
C7	C11	1.509981
C7	C8	1.500180
C8	C9	1.515085
C8	H29	1.083910
C8	C12	1.468371
C9	C13	1.477224
C9	H30	1.084246
C10	H33	1.087116
C10	H31	1.091501
C10	H32	1.091157
C11	H36	1.091013
C11	H34	1.090761
C11	H35	1.089492
C12	C14	1.327714
C12	H37	1.083027
C15	C16	1.508114
C15	H38	1.093947
C15	C17	1.464308
C16	C18	1.386966
C16	C19	1.389675
C18	H39	1.082533
C18	C20	1.388937
C19	H40	1.082427
C19	C21	1.384119
C20	C22	1.389365
C21	H41	1.081560
C21	C22	1.386279
C22	H42	1.082046
C23	C25	1.389534
C23	C24	1.386442
C24	C26	1.386921
C24	H43	1.082162
C25	C27	1.385738
C25	H44	1.082860
C26	H45	1.082148
C26	C28	1.386821
C27	H46	1.082127
C27	C28	1.387986
C28	H47	1.081460

Total SCF energy

	Value	Units
Total Energy	-2050.66207307	Eh
Nuclear Repulsion	2675.54757386	Eh
Electronic Energy	-4726.20964694	Eh
One Electron Energy	-8126.43744081	Eh
Two Electron Energy	3400.22779388	Eh
Potential Energy	-4095.19155513	Eh
Kinetic Energy	2044.52948206	Eh
Virial Ratio	2.00299951
Dispersion correction	-0.022514965	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.43334	-21.91736	-0.48402
y	2.63265	-2.17042	0.46223
z	6.96001	-7.29518	-0.33517
μ [Debye]			1.90255

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66207307	Eh
Final Single Point Energy	-2050.68458804
Nuclear Repulsion	2675.54757386	Eh
Dispersion correction	-0.022514965	Eh

Report data

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