Cypermethrin_beta_CONF23_gas

Title:	Cypermethrin_beta_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457059
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_CONF23_gas
Cl	-2.175533	0.122143	2.549869
Cl	-4.623670	0.385350	1.042774
O	1.565280	-1.693639	-1.100622
O	1.364666	-2.437390	0.999508
O	1.855292	3.335217	-0.022895
N	4.084206	-1.163493	-3.179886
C	-1.352629	-3.581305	-0.072482
C	-1.593742	-2.311478	0.679248
C	-0.555484	-2.343149	-0.431801
C	-0.711896	-4.730228	0.667912
C	-2.344149	-4.037880	-1.116949
C	-2.815834	-1.512252	0.513222
C	0.864925	-2.181580	-0.060412
C	-3.154871	-0.479093	1.273996
C	2.928541	-1.386932	-0.847177
C	3.089753	-0.108306	-0.059790
C	3.557559	-1.266500	-2.164529
C	2.359690	1.014370	-0.428307
C	3.973328	-0.060234	1.005018
C	2.515439	2.191203	0.289628
C	4.137755	1.129274	1.699573
C	3.410236	2.252783	1.352661
C	0.621219	3.268362	-0.612935
C	-0.420985	2.563265	-0.024254
C	0.424110	3.976241	-1.787479
C	-1.670213	2.576008	-0.623659
C	-0.833076	3.985316	-2.374287
C	-1.881747	3.285627	-1.797711
H	-1.157382	-2.283017	1.671888
H	-0.830751	-1.871043	-1.367644
H	-0.150489	-5.367412	-0.017385
H	-1.488802	-5.343880	1.126486
H	-0.036659	-4.406524	1.455339
H	-1.868833	-4.742630	-1.800049
H	-2.735554	-3.222386	-1.724727
H	-3.189580	-4.547373	-0.651382
H	-3.509256	-1.778771	-0.274428
H	3.418147	-2.208683	-0.314069
H	1.678605	0.973485	-1.269533
H	4.524410	-0.944093	1.298365
H	4.826032	1.176263	2.532551
H	3.524962	3.180236	1.897811
H	-0.265259	2.016735	0.897321
H	1.249145	4.518641	-2.230036
H	-2.487652	2.039915	-0.160816
H	-0.988253	4.539741	-3.290297
H	-2.860797	3.295897	-2.257116

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	1.717102
Cl2	C14	1.719912
O3	C13	1.345593
O3	C15	1.420135
O4	C13	1.199421
O5	C20	1.357289
O5	C23	1.369508
N6	C17	1.148441
C7	C9	1.515777
C7	C10	1.509552
C7	C8	1.495224
C7	C11	1.510789
C8	C9	1.520991
C8	H29	1.084691
C8	C12	1.469638
C9	H30	1.083724
C9	C13	1.477023
C10	H32	1.091074
C10	H33	1.086633
C10	H31	1.091244
C11	H34	1.090515
C11	H35	1.089781
C11	H36	1.091370
C12	H37	1.082709
C12	C14	1.327080
C15	H38	1.095077
C15	C17	1.464781
C15	C16	1.510249
C16	C19	1.384497
C16	C18	1.388956
C18	H39	1.083148
C18	C20	1.387308
C19	C21	1.387217
C19	H40	1.082105
C20	C22	1.390860
C21	H41	1.081566
C21	C22	1.382716
C22	H42	1.081906
C23	C25	1.385460
C23	C24	1.389207
C24	H43	1.082703
C24	C26	1.385648
C25	H44	1.082006
C25	C27	1.387423
C26	H45	1.081585
C26	C28	1.388058
C27	H46	1.081916
C27	C28	1.386260
C28	H47	1.081525

Total SCF energy

	Value	Units
Total Energy	-2050.66108748	Eh
Nuclear Repulsion	2886.08172387	Eh
Electronic Energy	-4936.74281135	Eh
One Electron Energy	-8547.34350277	Eh
Two Electron Energy	3610.60069142	Eh
Potential Energy	-4095.19767204	Eh
Kinetic Energy	2044.53658456	Eh
Virial Ratio	2.00299555
Dispersion correction	-0.026647282	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.39465	-7.48970	-1.09505
y	-14.77818	14.08099	-0.69718
z	-9.67108	10.16438	0.49330
μ [Debye]			3.52984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66108748	Eh
Final Single Point Energy	-2050.68773476
Nuclear Repulsion	2886.08172387	Eh
Dispersion correction	-0.026647282	Eh

Report data

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