Cypermethrin_CONF141_gas

Title:	Cypermethrin_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456617
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_CONF141_gas
Cl	-4.047510	-3.970343	-0.526344
Cl	-2.893062	-6.557481	0.011584
O	1.399829	-1.028884	-0.314028
O	-0.675414	-0.208772	-0.143749
O	1.207729	4.681080	0.668229
N	3.770230	-0.616188	-2.589649
C	-0.893519	-2.268311	2.209626
C	-1.522018	-2.844509	0.976532
C	-0.111765	-2.284801	0.911357
C	-1.461441	-0.980010	2.754167
C	-0.386486	-3.190188	3.293935
C	-1.721505	-4.286944	0.792769
C	0.125411	-1.063705	0.116111
C	-2.751385	-4.852008	0.174278
C	1.786580	0.120719	-1.057188
C	2.194084	1.254232	-0.148331
C	2.901615	-0.308331	-1.904284
C	1.496026	2.450246	-0.195446
C	3.246839	1.084133	0.743433
C	1.869085	3.494315	0.644044
C	3.594735	2.124013	1.587911
C	2.916418	3.332100	1.538878
C	0.701340	5.196161	-0.493844
C	1.485132	5.319389	-1.634443
C	-0.609477	5.645945	-0.483892
C	0.941857	5.898959	-2.769771
C	-1.137643	6.232380	-1.624329
C	-0.367913	6.358025	-2.770881
H	-2.269630	-2.209787	0.514848
H	0.695652	-3.007045	0.868958
H	-0.690961	-0.406047	3.271516
H	-2.246366	-1.208043	3.476869
H	-1.891939	-0.344499	1.985217
H	-1.209706	-3.521549	3.928649
H	0.331912	-2.666764	3.926002
H	0.112620	-4.078196	2.907902
H	-0.969911	-4.961287	1.183651
H	0.974078	0.444879	-1.714952
H	0.659313	2.564759	-0.873304
H	3.795317	0.151324	0.774905
H	4.413702	2.001726	2.283858
H	3.192054	4.151070	2.189986
H	2.511299	4.973567	-1.634593
H	-1.204116	5.540342	0.414070
H	1.552331	5.998195	-3.657741
H	-2.160104	6.586545	-1.615234
H	-0.784033	6.812768	-3.659530

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	1.717016
Cl2	C14	1.719064
O3	C13	1.345501
O3	C15	1.422480
O4	C13	1.199899
O5	C23	1.368266
O5	C20	1.358819
N6	C17	1.148474
C7	C8	1.499178
C7	C11	1.510849
C7	C9	1.515557
C7	C10	1.509563
C8	H29	1.083950
C8	C9	1.518662
C8	C12	1.467713
C9	C13	1.476396
C9	H30	1.084138
C10	H31	1.091203
C10	H33	1.086502
C10	H32	1.091057
C11	H36	1.089351
C11	H34	1.091033
C11	H35	1.090677
C12	C14	1.327585
C12	H37	1.082784
C15	C16	1.508951
C15	C17	1.464568
C15	H38	1.094483
C16	C19	1.390133
C16	C18	1.385624
C18	C20	1.390682
C18	H39	1.082910
C19	C21	1.384025
C19	H40	1.082567
C20	C22	1.387065
C21	C22	1.386359
C21	H41	1.081667
C22	H42	1.081956
C23	C24	1.389418
C23	C25	1.385874
C24	H43	1.082872
C24	C26	1.385647
C25	C27	1.386889
C25	H44	1.082166
C26	H45	1.082135
C26	C28	1.387891
C27	H46	1.082101
C27	C28	1.386670
C28	H47	1.081501

Total SCF energy

	Value	Units
Total Energy	-2050.66162949	Eh
Nuclear Repulsion	2685.78790366	Eh
Electronic Energy	-4736.44953315	Eh
One Electron Energy	-8146.84405127	Eh
Two Electron Energy	3410.39451812	Eh
Potential Energy	-4095.19515253	Eh
Kinetic Energy	2044.53352304	Eh
Virial Ratio	2.00299731
Dispersion correction	-0.022941827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.23686	-14.49770	-0.26084
y	29.68100	-29.09739	0.58361
z	14.51463	-13.20852	1.30611
μ [Debye]			3.69617

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66162949	Eh
Final Single Point Energy	-2050.68457132
Nuclear Repulsion	2685.78790366	Eh
Dispersion correction	-0.022941827	Eh

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