Cypermethrin_beta_CONF40_gas

Title:	Cypermethrin_beta_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457115
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_CONF40_gas
Cl	-1.818589	0.508353	-0.442155
Cl	-4.552898	-0.034726	-1.193110
O	1.575813	-2.046151	-0.756487
O	1.117965	-1.997848	1.433225
O	1.383963	3.013897	-0.994614
N	4.292652	-2.082135	-2.636832
C	-1.341670	-3.752643	0.567455
C	-1.781638	-2.336398	0.708026
C	-0.570383	-2.649685	-0.142454
C	-0.761752	-4.455440	1.770088
C	-2.121415	-4.671127	-0.342767
C	-3.010794	-1.832166	0.056613
C	0.759911	-2.201477	0.306834
C	-3.111118	-0.616293	-0.464554
C	2.892931	-1.607386	-0.481406
C	2.973037	-0.139053	-0.129286
C	3.660765	-1.881203	-1.699256
C	2.118743	0.776006	-0.728793
C	3.926046	0.290481	0.781002
C	2.226761	2.117494	-0.402496
C	4.037728	1.638893	1.082813
C	3.185508	2.559706	0.497226
C	0.270249	3.408879	-0.313107
C	-0.081190	2.919496	0.938512
C	-0.533807	4.347880	-0.950899
C	-1.243573	3.379496	1.544087
C	-1.687683	4.793139	-0.332375
C	-2.051331	4.313133	0.919669
H	-1.541109	-1.867975	1.659411
H	-0.715719	-2.608212	-1.215574
H	-1.563803	-4.943553	2.326340
H	-0.248143	-3.781535	2.450641
H	-0.055647	-5.229671	1.465393
H	-2.974590	-5.102475	0.184486
H	-1.492394	-5.495751	-0.680368
H	-2.499566	-4.162761	-1.229863
H	-3.884685	-2.471596	0.018379
H	3.333320	-2.195027	0.331943
H	1.366698	0.462399	-1.442073
H	4.583067	-0.425554	1.258400
H	4.785203	1.972479	1.789539
H	3.255116	3.613037	0.735187
H	0.527034	2.181857	1.444348
H	-0.248087	4.717931	-1.926780
H	-1.515552	2.988955	2.515751
H	-2.309068	5.522703	-0.834687
H	-2.955518	4.662668	1.398559

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	1.713465
Cl2	C14	1.716899
O3	C13	1.349249
O3	C15	1.415268
O4	C13	1.199343
O5	C20	1.365449
O5	C23	1.364119
N6	C17	1.148348
C7	C10	1.508826
C7	C8	1.489658
C7	C9	1.521634
C7	C11	1.510006
C8	H29	1.087386
C8	C9	1.512813
C8	C12	1.479667
C9	H30	1.083711
C9	C13	1.473917
C10	H32	1.086782
C10	H31	1.091309
C10	H33	1.091264
C11	H35	1.090709
C11	H36	1.090125
C11	H34	1.091771
C12	C14	1.326660
C12	H37	1.083521
C15	C16	1.512087
C15	C17	1.465504
C15	H38	1.095811
C16	C19	1.386128
C16	C18	1.388006
C18	H39	1.082908
C18	C20	1.384820
C19	H40	1.082724
C19	C21	1.386282
C20	C22	1.387172
C21	C22	1.384589
C21	H41	1.081416
C22	H42	1.082117
C23	C24	1.389084
C23	C25	1.391045
C24	H43	1.081627
C24	C26	1.389048
C25	C27	1.382844
C25	H44	1.082089
C26	C28	1.383492
C26	H45	1.081955
C27	C28	1.389338
C27	H46	1.081989
C28	H47	1.081233

Total SCF energy

	Value	Units
Total Energy	-2050.65745251	Eh
Nuclear Repulsion	2916.05430994	Eh
Electronic Energy	-4966.71176245	Eh
One Electron Energy	-8607.65849050	Eh
Two Electron Energy	3640.94672805	Eh
Potential Energy	-4095.21034399	Eh
Kinetic Energy	2044.55289148	Eh
Virial Ratio	2.00298577
Dispersion correction	-0.027542451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.16092	-6.14695	-0.98603
y	-12.50156	12.09757	-0.40399
z	13.66696	-12.33394	1.33303
μ [Debye]			4.33779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65745251	Eh
Final Single Point Energy	-2050.68499496
Nuclear Repulsion	2916.05430994	Eh
Dispersion correction	-0.027542451	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License