Cypermethrin_zeta_CONF343_gas

Title:	Cypermethrin_zeta_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421196
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF343_gas
Cl	0.251305	5.139286	0.681794
Cl	-1.550624	7.113549	-0.406470
O	1.355663	1.227654	-0.574411
O	-0.199293	0.914286	1.004156
O	0.734741	-4.116204	1.407027
N	4.633705	0.868816	-0.679766
C	-2.056600	2.022225	-1.301900
C	-1.836895	3.049314	-0.240476
C	-0.643804	2.361265	-0.852316
C	-2.689515	0.704677	-0.926979
C	-2.411839	2.482649	-2.695280
C	-2.067662	4.489381	-0.491094
C	0.146830	1.432244	-0.021791
C	-1.230269	5.450361	-0.124081
C	2.201558	0.290748	0.080596
C	1.842188	-1.128795	-0.284315
C	3.560336	0.623965	-0.352876
C	1.422699	-2.002729	0.702118
C	1.905270	-1.542408	-1.611071
C	1.084674	-3.310857	0.371638
C	1.553955	-2.840845	-1.929825
C	1.145281	-3.734676	-0.948949
C	0.037519	-5.269621	1.169539
C	-1.250207	-5.228089	0.652545
C	0.627088	-6.476440	1.508904
C	-1.948130	-6.411916	0.476819
C	-0.084583	-7.654427	1.335322
C	-1.369488	-7.627422	0.816184
H	-2.064905	2.724040	0.771862
H	-0.061086	2.930926	-1.567041
H	-3.773330	0.776295	-1.032812
H	-2.475434	0.405109	0.096130
H	-2.346013	-0.091895	-1.589260
H	-2.107525	1.738425	-3.432397
H	-1.932016	3.425185	-2.960284
H	-3.490654	2.619424	-2.792112
H	-2.989608	4.788324	-0.976121
H	2.153776	0.419559	1.166502
H	1.349112	-1.680744	1.733100
H	2.234553	-0.861556	-2.385423
H	1.606692	-3.175116	-2.957328
H	0.888017	-4.750220	-1.218589
H	-1.703951	-4.278015	0.400254
H	1.630812	-6.486793	1.912561
H	-2.954318	-6.382794	0.080787
H	0.372761	-8.597235	1.604562
H	-1.920745	-8.547868	0.682115

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	1.715011
Cl2	C14	1.717139
O3	C13	1.344813
O3	C15	1.422099
O4	C13	1.200270
O5	C23	1.368536
O5	C20	1.357596
N6	C17	1.148447
C7	C9	1.520877
C7	C11	1.509865
C7	C8	1.493252
C7	C10	1.509000
C8	C9	1.507059
C8	C12	1.479816
C8	H29	1.087483
C9	H30	1.083931
C9	C13	1.475789
C10	H32	1.087347
C10	H33	1.091392
C10	H31	1.091322
C11	H34	1.090788
C11	H35	1.090335
C11	H36	1.091753
C12	C14	1.326427
C12	H37	1.083791
C15	C17	1.464653
C15	C16	1.509109
C15	H38	1.094563
C16	C19	1.391164
C16	C18	1.383034
C18	H39	1.082596
C18	C20	1.390927
C19	H40	1.082408
C19	C21	1.382377
C20	C22	1.388253
C21	C22	1.388548
C21	H41	1.081795
C22	H42	1.081767
C23	C25	1.385342
C23	C24	1.388253
C24	H43	1.082670
C24	C26	1.385432
C25	C27	1.387177
C25	H44	1.081900
C26	C28	1.388326
C26	H45	1.081713
C27	H46	1.081915
C27	C28	1.386079
C28	H47	1.081240

Total SCF energy

	Value	Units
Total Energy	-2050.65974190	Eh
Nuclear Repulsion	2710.64273564	Eh
Electronic Energy	-4761.30247754	Eh
One Electron Energy	-8196.69889230	Eh
Two Electron Energy	3435.39641476	Eh
Potential Energy	-4095.20398784	Eh
Kinetic Energy	2044.54424594	Eh
Virial Ratio	2.00299113
Dispersion correction	-0.024089907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.94049	12.97432	-1.96617
y	-40.88103	39.64928	-1.23175
z	-10.61613	9.92555	-0.69058
μ [Debye]			6.15301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6597419	Eh
Final Single Point Energy	-2050.68383181
Nuclear Repulsion	2710.64273564	Eh
Dispersion correction	-0.024089907	Eh

Report data

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