Cypermethrin_CONF288_gas

Title:	Cypermethrin_CONF288_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456675
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_CONF288_gas
Cl	-1.676985	-0.741720	2.052185
Cl	-3.486057	-2.430155	3.546730
O	1.295365	-1.607239	-0.518689
O	-0.337880	-0.902605	-1.872504
O	-0.103206	3.922602	-0.258913
N	4.560336	-1.096141	-0.465481
C	-0.364328	-4.204445	-0.267700
C	-0.508644	-3.310761	0.917607
C	-0.767518	-2.753553	-0.465811
C	1.010501	-4.695578	-0.651332
C	-1.454109	-5.209258	-0.559351
C	-1.635541	-3.406598	1.871265
C	0.055771	-1.672890	-1.042333
C	-2.196653	-2.335689	2.418160
C	2.057557	-0.453037	-0.851728
C	1.648020	0.717737	0.008311
C	3.456662	-0.823990	-0.629490
C	0.989052	1.790699	-0.572788
C	1.873825	0.681518	1.378398
C	0.573679	2.850391	0.225951
C	1.439140	1.734682	2.164887
C	0.795907	2.821503	1.596219
C	0.054453	4.306413	-1.562782
C	-1.088971	4.499706	-2.321188
C	1.311556	4.554871	-2.099447
C	-0.972982	4.951879	-3.627320
C	1.413869	4.995489	-3.409483
C	0.275712	5.196190	-4.177820
H	0.426277	-2.986703	1.365963
H	-1.809670	-2.614850	-0.729502
H	1.076480	-4.858346	-1.728240
H	1.207163	-5.651387	-0.162776
H	1.807527	-4.014172	-0.365729
H	-1.286980	-6.130888	0.001523
H	-1.463211	-5.465440	-1.619478
H	-2.446925	-4.838495	-0.303213
H	-2.008270	-4.381571	2.161658
H	1.940516	-0.203284	-1.910653
H	0.784662	1.787843	-1.635685
H	2.389860	-0.156111	1.829836
H	1.611430	1.716989	3.232428
H	0.461103	3.649970	2.206244
H	-2.059076	4.301005	-1.885341
H	2.201157	4.411811	-1.499113
H	-1.866228	5.105503	-4.218033
H	2.392174	5.189762	-3.828744
H	0.362722	5.542658	-5.198586

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	1.716021
Cl2	C14	1.716146
O3	C15	1.422685
O3	C13	1.347259
O4	C13	1.198951
O5	C23	1.368299
O5	C20	1.357536
N6	C17	1.148504
C7	C8	1.491459
C7	C9	1.518848
C7	C11	1.510739
C7	C10	1.509483
C8	H29	1.086331
C8	C12	1.479373
C8	C9	1.513718
C9	H30	1.083906
C9	C13	1.475810
C10	H31	1.091136
C10	H33	1.086800
C10	H32	1.091299
C11	H35	1.090679
C11	H36	1.090301
C11	H34	1.091748
C12	C14	1.326946
C12	H37	1.083433
C15	C16	1.509337
C15	H38	1.094257
C15	C17	1.464408
C16	C18	1.386781
C16	C19	1.389042
C18	C20	1.390491
C18	H39	1.082374
C19	H40	1.082456
C19	C21	1.384439
C20	C22	1.388472
C21	C22	1.385031
C21	H41	1.081499
C22	H42	1.081934
C23	C24	1.385626
C23	C25	1.389262
C24	H43	1.081919
C24	C26	1.387045
C25	C27	1.385932
C25	H44	1.082708
C26	C28	1.386353
C26	H45	1.081864
C27	H46	1.081944
C27	C28	1.387813
C28	H47	1.081468

Total SCF energy

	Value	Units
Total Energy	-2050.65655230	Eh
Nuclear Repulsion	2837.37249958	Eh
Electronic Energy	-4888.02905188	Eh
One Electron Energy	-8450.29185252	Eh
Two Electron Energy	3562.26280064	Eh
Potential Energy	-4095.20070798	Eh
Kinetic Energy	2044.54415568	Eh
Virial Ratio	2.00298961
Dispersion correction	-0.026388712	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.67941	-11.46244	-0.78303
y	-5.02440	4.56513	-0.45928
z	-20.78405	20.65102	-0.13303
μ [Debye]			2.33204

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6565523	Eh
Final Single Point Energy	-2050.68294101
Nuclear Repulsion	2837.37249958	Eh
Dispersion correction	-0.026388712	Eh

Report data

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