Cypermethrin_beta_CONF311_gas

Title:	Cypermethrin_beta_CONF311_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457099
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_CONF311_gas
Cl	-4.733605	-2.071555	0.057369
Cl	-5.059319	-2.404894	-2.790568
O	1.793029	-1.869854	-0.650781
O	0.432847	-1.622356	1.111582
O	1.769236	3.282970	1.718983
N	5.084606	-1.964393	-0.915510
C	-0.931675	-4.136933	-0.211933
C	-1.751752	-2.903724	-0.461365
C	-0.276139	-2.896912	-0.789820
C	-0.683115	-4.543605	1.219859
C	-1.058582	-5.316019	-1.146501
C	-2.723235	-2.825612	-1.562342
C	0.640724	-2.062639	0.014764
C	-3.998988	-2.480789	-1.439495
C	2.796803	-1.104716	0.009695
C	2.625372	0.374170	-0.230171
C	4.072824	-1.591564	-0.520595
C	2.258904	1.190845	0.824146
C	2.814330	0.907433	-1.501814
C	2.099502	2.558498	0.620610
C	2.645320	2.265471	-1.693720
C	2.292818	3.101963	-0.642181
C	1.478088	4.615859	1.589512
C	0.235545	5.015403	1.119821
C	2.425097	5.549072	1.978915
C	-0.058170	6.368118	1.046417
C	2.117996	6.899947	1.906551
C	0.879877	7.312755	1.438686
H	-2.016064	-2.351205	0.433635
H	-0.005916	-2.969032	-1.837716
H	0.265930	-5.075495	1.310377
H	-1.472907	-5.221840	1.547129
H	-0.664668	-3.700716	1.906333
H	-1.172726	-5.025807	-2.190243
H	-1.924488	-5.923074	-0.877782
H	-0.172937	-5.949489	-1.079820
H	-2.384310	-3.064777	-2.562848
H	2.785072	-1.307685	1.085029
H	2.089450	0.779055	1.810930
H	3.105580	0.272729	-2.328789
H	2.798645	2.692316	-2.675779
H	2.179331	4.163558	-0.815069
H	-0.495302	4.273247	0.825318
H	3.387832	5.216430	2.343991
H	-1.027904	6.684038	0.685917
H	2.852440	7.631330	2.216321
H	0.643962	8.366750	1.384729

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	1.716897
Cl2	C14	1.719145
O3	C13	1.344590
O3	C15	1.424509
O4	C13	1.200030
O5	C20	1.356598
O5	C23	1.370446
N6	C17	1.148330
C7	C8	1.501848
C7	C10	1.509037
C7	C11	1.509890
C7	C9	1.517014
C8	H29	1.084511
C8	C12	1.470385
C8	C9	1.511742
C9	C13	1.477838
C9	H30	1.084577
C10	H33	1.087221
C10	H31	1.091690
C10	H32	1.091274
C11	H35	1.091109
C11	H36	1.090916
C11	H34	1.089334
C12	C14	1.327230
C12	H37	1.083089
C15	C17	1.465080
C15	C16	1.507988
C15	H38	1.094384
C16	C18	1.383055
C16	C19	1.391816
C18	C20	1.391873
C18	H39	1.082603
C19	H40	1.082388
C19	C21	1.381904
C20	C22	1.388296
C21	C22	1.389140
C21	H41	1.081732
C22	H42	1.081551
C23	C25	1.385405
C23	C24	1.387140
C24	C26	1.386180
C24	H43	1.082435
C25	H44	1.082030
C25	C27	1.387231
C26	H45	1.081735
C26	C28	1.387857
C27	H46	1.081798
C27	C28	1.386451
C28	H47	1.081422

Total SCF energy

	Value	Units
Total Energy	-2050.66162965	Eh
Nuclear Repulsion	2661.77353735	Eh
Electronic Energy	-4712.43516700	Eh
One Electron Energy	-8098.91574965	Eh
Two Electron Energy	3386.48058265	Eh
Potential Energy	-4095.19140997	Eh
Kinetic Energy	2044.52978032	Eh
Virial Ratio	2.00299915
Dispersion correction	-0.022592652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.02919	-21.71671	-0.68752
y	5.30960	-4.66388	0.64572
z	6.80442	-6.96121	-0.15680
μ [Debye]			2.43034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66162965	Eh
Final Single Point Energy	-2050.6842223
Nuclear Repulsion	2661.77353735	Eh
Dispersion correction	-0.022592652	Eh

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