Cypermethrin_CONF111_gas

Title:	Cypermethrin_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456603
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_CONF111_gas
Cl	-4.150218	-4.360843	1.691167
Cl	-3.143456	-6.807507	0.543603
O	0.683478	-0.937140	-0.980091
O	-1.029803	-0.381861	0.349886
O	1.678422	4.781740	0.556721
N	1.882979	0.341206	-3.795011
C	-0.009010	-2.917016	1.918367
C	-1.261780	-3.245459	1.159862
C	-0.103832	-2.590543	0.439062
C	-0.078977	-1.819846	2.952123
C	0.949760	-4.020907	2.295527
C	-1.622420	-4.626328	0.808972
C	-0.239649	-1.197694	-0.031333
C	-2.814370	-5.181199	0.991650
C	0.755083	0.400602	-1.438463
C	1.557239	1.285038	-0.508341
C	1.390996	0.343099	-2.757285
C	1.222334	2.626017	-0.410769
C	2.632519	0.772776	0.205670
C	1.978522	3.466144	0.397822
C	3.360764	1.615670	1.029892
C	3.046625	2.961440	1.125040
C	1.292393	5.529136	-0.521387
C	1.899010	5.401657	-1.764877
C	0.297283	6.472774	-0.314607
C	1.492875	6.224433	-2.803898
C	-0.090219	7.296322	-1.360198
C	0.499638	7.173101	-2.609297
H	-2.096029	-2.583365	1.362425
H	0.489811	-3.224446	-0.210317
H	0.886138	-1.319674	3.052944
H	-0.330723	-2.251758	3.921853
H	-0.824145	-1.062941	2.722448
H	1.936684	-3.607135	2.507508
H	1.073610	-4.771030	1.515352
H	0.604414	-4.533462	3.194492
H	-0.863358	-5.254952	0.359758
H	-0.248123	0.821143	-1.567485
H	0.372804	3.017749	-0.957712
H	2.904860	-0.270567	0.123198
H	4.196662	1.224373	1.594054
H	3.620493	3.624264	1.758850
H	2.683816	4.673458	-1.925037
H	-0.160728	6.560764	0.661743
H	1.965559	6.124186	-3.771877
H	-0.864596	8.033809	-1.195805
H	0.191076	7.813738	-3.424025

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	1.716624
Cl2	C14	1.718698
O3	C15	1.415905
O3	C13	1.349146
O4	C13	1.198021
O5	C20	1.358713
O5	C23	1.367456
N6	C17	1.148445
C7	C10	1.509082
C7	C8	1.500879
C7	C9	1.517867
C7	C11	1.509988
C8	H29	1.084146
C8	C12	1.469688
C8	C9	1.513047
C9	H30	1.084407
C9	C13	1.476396
C10	H33	1.086707
C10	H32	1.091009
C10	H31	1.091689
C11	H36	1.090924
C11	H35	1.089356
C11	H34	1.090946
C12	C14	1.327403
C12	H37	1.083114
C15	C16	1.513542
C15	C17	1.465259
C15	H38	1.095410
C16	C18	1.385607
C16	C19	1.388687
C18	C20	1.389767
C18	H39	1.083652
C19	H40	1.081451
C19	C21	1.385696
C20	C22	1.387233
C21	C22	1.385220
C21	H41	1.081720
C22	H42	1.081839
C23	C24	1.389425
C23	C25	1.386887
C24	H43	1.082518
C24	C26	1.386171
C25	H44	1.082024
C25	C27	1.386236
C26	H45	1.081879
C26	C28	1.387213
C27	C28	1.386854
C27	H46	1.081930
C28	H47	1.081392

Total SCF energy

	Value	Units
Total Energy	-2050.66064892	Eh
Nuclear Repulsion	2665.83357185	Eh
Electronic Energy	-4716.49422078	Eh
One Electron Energy	-8106.78232837	Eh
Two Electron Energy	3390.28810759	Eh
Potential Energy	-4095.19031032	Eh
Kinetic Energy	2044.52966139	Eh
Virial Ratio	2.00299873
Dispersion correction	-0.023339872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.44100	-23.90457	0.53643
y	27.64471	-27.53227	0.11244
z	5.35809	-4.23325	1.12484
μ [Debye]			3.18045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66064892	Eh
Final Single Point Energy	-2050.6839888
Nuclear Repulsion	2665.83357185	Eh
Dispersion correction	-0.023339872	Eh

Report data

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