Cypermethrin_beta_CONF119_gas

Title:	Cypermethrin_beta_CONF119_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457020
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_CONF119_gas
Cl	-2.753481	-2.375997	3.367099
Cl	-5.071441	-1.386336	1.964234
O	1.131688	-1.179855	-1.340345
O	1.389144	-2.511508	0.438912
O	1.360028	3.714631	0.604613
N	3.227447	0.177151	-3.514277
C	-1.255846	-3.813233	-0.629054
C	-1.576149	-2.867804	0.489511
C	-0.727798	-2.393368	-0.677011
C	-0.338945	-4.973222	-0.325647
C	-2.312441	-4.154680	-1.653502
C	-2.913944	-2.295236	0.679533
C	0.691450	-2.067744	-0.430723
C	-3.491745	-2.054910	1.850368
C	2.472539	-0.729629	-1.182670
C	2.585920	0.339882	-0.124188
C	2.877047	-0.223629	-2.496574
C	1.912326	1.543443	-0.297493
C	3.331801	0.104490	1.018960
C	2.009583	2.524856	0.678234
C	3.414963	1.090864	1.991183
C	2.763749	2.298742	1.825076
C	1.073757	4.282328	-0.606539
C	2.024909	4.387017	-1.613717
C	-0.195630	4.813613	-0.775258
C	1.690162	5.024845	-2.797685
C	-0.512607	5.460468	-1.960196
C	0.424571	5.564708	-2.976614
H	-1.013312	-3.042881	1.399126
H	-1.213723	-1.746355	-1.398336
H	0.210514	-5.276898	-1.218571
H	-0.933620	-5.827551	0.001498
H	0.383361	-4.752277	0.455238
H	-2.919796	-3.300417	-1.950227
H	-2.985232	-4.922878	-1.269277
H	-1.845092	-4.544661	-2.558590
H	-3.490916	-2.039476	-0.200375
H	3.131234	-1.566951	-0.931271
H	1.322199	1.713853	-1.190046
H	3.833631	-0.843578	1.157121
H	3.994989	0.916787	2.887261
H	2.828406	3.073086	2.577996
H	3.017707	3.977045	-1.479537
H	-0.921949	4.724865	0.021862
H	2.429704	5.102205	-3.583375
H	-1.502211	5.878335	-2.089025
H	0.172398	6.064643	-3.901800

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	1.717150
Cl2	C14	1.719127
O3	C13	1.345202
O3	C15	1.423182
O4	C13	1.199987
O5	C23	1.367889
O5	C20	1.357537
N6	C17	1.148531
C7	C9	1.515636
C7	C8	1.499206
C7	C10	1.509416
C7	C11	1.510785
C8	C9	1.518408
C8	H29	1.083899
C8	C12	1.467528
C9	H30	1.084001
C9	C13	1.476805
C10	H32	1.091119
C10	H33	1.086427
C10	H31	1.091530
C11	H36	1.090727
C11	H34	1.089354
C11	H35	1.091057
C12	H37	1.082843
C12	C14	1.327579
C15	C17	1.464925
C15	H38	1.094618
C15	C16	1.509004
C16	C19	1.385112
C16	C18	1.390080
C18	C20	1.387326
C18	H39	1.083485
C19	C21	1.387468
C19	H40	1.081552
C20	C22	1.391093
C21	C22	1.382259
C21	H41	1.081521
C22	H42	1.081979
C23	C24	1.389265
C23	C25	1.386389
C24	H43	1.082464
C24	C26	1.385879
C25	C27	1.386713
C25	H44	1.082042
C26	C28	1.387512
C26	H45	1.081765
C27	C28	1.386461
C27	H46	1.081908
C28	H47	1.081432

Total SCF energy

	Value	Units
Total Energy	-2050.66173698	Eh
Nuclear Repulsion	2734.32134500	Eh
Electronic Energy	-4784.98308198	Eh
One Electron Energy	-8244.12461680	Eh
Two Electron Energy	3459.14153482	Eh
Potential Energy	-4095.19607878	Eh
Kinetic Energy	2044.53434180	Eh
Virial Ratio	2.00299696
Dispersion correction	-0.023106347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.72726	-15.15270	-0.42544
y	-1.16526	0.72799	-0.43727
z	-19.67990	19.77277	0.09287
μ [Debye]			1.56859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66173698	Eh
Final Single Point Energy	-2050.68484333
Nuclear Repulsion	2734.321345	Eh
Dispersion correction	-0.023106347	Eh

Report data

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