Cypermethrin_zeta_CONF275_gas

Title:	Cypermethrin_zeta_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457954
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_CONF275_gas
Cl	-1.591113	0.339475	-0.906059
Cl	-4.161645	1.498552	-1.554648
O	1.957551	2.004687	-0.018785
O	1.191803	1.744079	2.067155
O	0.943017	-3.193261	1.708271
N	4.930177	1.456860	-1.359199
C	0.018816	4.402437	-0.197609
C	-0.525512	3.179798	-0.854587
C	-0.045313	3.101932	0.582564
C	1.334473	4.965047	-0.679374
C	-0.941577	5.469205	0.273923
C	-1.961256	2.974511	-1.141814
C	1.080152	2.232708	0.977580
C	-2.504894	1.764517	-1.193875
C	2.890715	0.948758	0.191300
C	2.242458	-0.375370	-0.127778
C	4.025949	1.237827	-0.686115
C	1.894197	-1.223940	0.908140
C	1.909866	-0.693129	-1.440788
C	1.216626	-2.408207	0.636220
C	1.231949	-1.869825	-1.698538
C	0.879505	-2.734665	-0.670670
C	0.041742	-4.217281	1.586841
C	0.502649	-5.520107	1.681266
C	-1.310088	-3.949429	1.421143
C	-0.404167	-6.568221	1.616478
C	-2.205366	-5.004983	1.350713
C	-1.756775	-6.315181	1.447268
H	0.140755	2.709229	-1.571614
H	-0.823230	3.075663	1.336786
H	1.996125	4.212917	-1.100811
H	1.864762	5.461344	0.134844
H	1.150608	5.711013	-1.454332
H	-1.187555	6.153429	-0.540459
H	-0.492060	6.058067	1.074433
H	-1.874987	5.056749	0.657970
H	-2.598853	3.827986	-1.339194
H	3.255034	0.953472	1.222857
H	2.127275	-0.971182	1.934437
H	2.179693	-0.032068	-2.254410
H	0.971603	-2.128726	-2.716007
H	0.355266	-3.653480	-0.896746
H	1.560461	-5.706161	1.813023
H	-1.655969	-2.925501	1.354422
H	-0.047865	-7.586724	1.694991
H	-3.260369	-4.800884	1.225468
H	-2.460313	-7.135039	1.395756

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	1.717143
Cl2	C14	1.716310
O3	C15	1.424751
O3	C13	1.347058
O4	C13	1.199332
O5	C20	1.356637
O5	C23	1.369547
N6	C17	1.148323
C7	C9	1.517925
C7	C11	1.510858
C7	C8	1.490892
C7	C10	1.509828
C8	H29	1.086036
C8	C12	1.478514
C8	C9	1.517253
C9	H30	1.083834
C9	C13	1.475893
C10	H31	1.086781
C10	H33	1.091252
C10	H32	1.091086
C11	H36	1.090351
C11	H35	1.090706
C11	H34	1.091735
C12	C14	1.327531
C12	H37	1.083471
C15	H38	1.094011
C15	C17	1.463617
C15	C16	1.508431
C16	C19	1.391252
C16	C18	1.383648
C18	C20	1.391234
C18	H39	1.082357
C19	H40	1.082492
C19	C21	1.382252
C20	C22	1.388592
C21	H41	1.081690
C21	C22	1.388768
C22	H42	1.081738
C23	C25	1.388036
C23	C24	1.385174
C24	H43	1.082101
C24	C26	1.387464
C25	C27	1.385885
C25	H44	1.082827
C26	H45	1.081880
C26	C28	1.386438
C27	H46	1.081838
C27	C28	1.388227
C28	H47	1.081567

Total SCF energy

	Value	Units
Total Energy	-2050.65669911	Eh
Nuclear Repulsion	2851.21789876	Eh
Electronic Energy	-4901.87459787	Eh
One Electron Energy	-8477.86869025	Eh
Two Electron Energy	3575.99409238	Eh
Potential Energy	-4095.19394208	Eh
Kinetic Energy	2044.53724297	Eh
Virial Ratio	2.00299308
Dispersion correction	-0.026911776	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.08715	-9.48943	-1.40228
y	6.21347	-6.18504	0.02843
z	5.06745	-5.20974	-0.14230
μ [Debye]			3.58335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65669911	Eh
Final Single Point Energy	-2050.68361088
Nuclear Repulsion	2851.21789876	Eh
Dispersion correction	-0.026911776	Eh

Report data

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