Cypermethrin_zeta_CONF118_gas

Title:	Cypermethrin_zeta_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457894
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_zeta_CONF118_gas
Cl	-3.713339	3.733215	-2.802791
Cl	-3.587926	6.253857	-1.403173
O	0.608062	0.993634	1.422107
O	-0.816439	0.238589	-0.128072
O	1.633447	-4.380412	-0.754995
N	1.867593	-0.176923	4.249985
C	0.291021	2.857215	-1.545679
C	-1.155724	2.993658	-1.160757
C	-0.153315	2.540740	-0.129208
C	0.672621	1.744199	-2.491409
C	1.133299	4.098313	-1.714966
C	-1.799093	4.307304	-1.004805
C	-0.192328	1.143977	0.348574
C	-2.887276	4.704608	-1.652849
C	0.773923	-0.339116	1.882772
C	1.646730	-1.153273	0.955527
C	1.386839	-0.227923	3.208310
C	1.220746	-2.403546	0.543688
C	2.862430	-0.642142	0.514910
C	2.024746	-3.159243	-0.301604
C	3.642154	-1.393908	-0.347049
C	3.233207	-2.655105	-0.754523
C	1.130999	-5.293957	0.129366
C	1.639798	-5.435848	1.414546
C	0.115123	-6.123286	-0.322966
C	1.116593	-6.413198	2.246737
C	-0.391286	-7.102131	0.517754
C	0.101478	-7.249196	1.805988
H	-1.797708	2.205842	-1.538988
H	0.153312	3.262999	0.619906
H	0.629371	2.107706	-3.519086
H	0.017030	0.879785	-2.419316
H	1.693275	1.405974	-2.301830
H	2.191462	3.856342	-1.606197
H	0.900347	4.876471	-0.989057
H	0.988940	4.522957	-2.709392
H	-1.366440	5.013955	-0.306974
H	-0.196846	-0.831963	2.002061
H	0.261524	-2.788757	0.867556
H	3.200255	0.332771	0.841943
H	4.588532	-1.003188	-0.695863
H	3.844180	-3.250591	-1.419774
H	2.440525	-4.797639	1.765522
H	-0.268178	-6.000277	-1.327184
H	1.514904	-6.523188	3.246597
H	-1.182545	-7.748873	0.162577
H	-0.300010	-8.010775	2.460307

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	1.717076
Cl2	C14	1.718552
O3	C13	1.347479
O3	C15	1.419840
O4	C13	1.198513
O5	C23	1.367155
O5	C20	1.360122
N6	C17	1.148395
C7	C10	1.509579
C7	C8	1.503281
C7	C9	1.517887
C7	C11	1.509442
C8	C9	1.507996
C8	C12	1.471024
C8	H29	1.084369
C9	C13	1.476734
C9	H30	1.084827
C10	H33	1.091820
C10	H31	1.090930
C10	H32	1.087294
C11	H34	1.090912
C11	H35	1.089376
C11	H36	1.090892
C12	H37	1.083288
C12	C14	1.327386
C15	C16	1.511432
C15	C17	1.464609
C15	H38	1.095226
C16	C19	1.390440
C16	C18	1.383567
C18	C20	1.389969
C18	H39	1.083229
C19	H40	1.082373
C19	C21	1.384231
C20	C22	1.385521
C21	C22	1.387044
C21	H41	1.081649
C22	H42	1.081874
C23	C24	1.389495
C23	C25	1.387226
C24	H43	1.082432
C24	C26	1.386181
C25	C27	1.386145
C25	H44	1.081899
C26	H45	1.081882
C26	C28	1.386943
C27	C28	1.387080
C27	H46	1.081904
C28	H47	1.081355

Total SCF energy

	Value	Units
Total Energy	-2050.66036896	Eh
Nuclear Repulsion	2689.76549361	Eh
Electronic Energy	-4740.42586257	Eh
One Electron Energy	-8154.70499787	Eh
Two Electron Energy	3414.27913530	Eh
Potential Energy	-4095.19962329	Eh
Kinetic Energy	2044.53925433	Eh
Virial Ratio	2.00299388
Dispersion correction	-0.023973398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.90166	-25.36470	0.53696
y	-24.65730	24.58181	-0.07549
z	1.50188	-2.39544	-0.89357
μ [Debye]			2.65675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66036896	Eh
Final Single Point Energy	-2050.68434236
Nuclear Repulsion	2689.76549361	Eh
Dispersion correction	-0.023973398	Eh

Report data

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