Cypermethrin_beta_CONF53_gas

Title:	Cypermethrin_beta_CONF53_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457123
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_CONF53_gas
Cl	-0.752158	0.062731	-2.030574
Cl	-3.065138	-0.464432	-3.681571
O	1.564145	-2.122444	0.106295
O	0.312955	-1.264024	1.752826
O	1.377731	3.435986	0.702547
N	4.833329	-2.518469	-0.254119
C	-1.943582	-3.144437	0.663622
C	-2.035046	-1.804308	0.019797
C	-0.711483	-2.546068	0.012860
C	-2.059888	-3.241268	2.164999
C	-2.528106	-4.333607	-0.061751
C	-2.731927	-1.565196	-1.261911
C	0.400415	-1.918239	0.749471
C	-2.249953	-0.761128	-2.201314
C	2.654345	-1.290762	0.498253
C	2.511755	0.065674	-0.149296
C	3.866663	-1.988737	0.068031
C	2.055020	1.131384	0.611028
C	2.736931	0.219626	-1.512740
C	1.807054	2.354384	-0.001278
C	2.504753	1.448231	-2.107004
C	2.029290	2.515789	-1.360163
C	0.412930	3.273630	1.658966
C	-0.691660	2.454980	1.458994
C	0.550076	4.001058	2.831478
C	-1.655135	2.365099	2.451070
C	-0.427484	3.908557	3.810272
C	-1.530367	3.088009	3.628141
H	-2.057197	-0.964783	0.711268
H	-0.425001	-2.994167	-0.931266
H	-1.685867	-2.358945	2.677062
H	-1.509053	-4.105486	2.539201
H	-3.107012	-3.373334	2.442648
H	-3.593359	-4.430152	0.156552
H	-2.040847	-5.254524	0.260460
H	-2.415451	-4.262970	-1.144018
H	-3.688757	-2.040323	-1.443450
H	2.695230	-1.190072	1.586977
H	1.869817	1.004880	1.669987
H	3.094897	-0.610673	-2.107945
H	2.681367	1.576174	-3.166307
H	1.831921	3.473748	-1.822636
H	-0.801987	1.891118	0.541334
H	1.415738	4.635575	2.968432
H	-2.513667	1.724560	2.297496
H	-0.318962	4.477246	4.724259
H	-2.287148	3.012450	4.397025

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	1.717931
Cl2	C14	1.715726
O3	C15	1.426135
O3	C13	1.345230
O4	C13	1.200986
O5	C23	1.368188
O5	C20	1.359982
N6	C17	1.148407
C7	C8	1.489571
C7	C10	1.508985
C7	C11	1.510616
C7	C9	1.516445
C8	H29	1.087853
C8	C12	1.478375
C8	C9	1.517259
C9	H30	1.083623
C9	C13	1.474138
C10	H33	1.091329
C10	H31	1.086551
C10	H32	1.091017
C11	H35	1.090564
C11	H36	1.090405
C11	H34	1.091669
C12	C14	1.327141
C12	H37	1.083617
C15	C17	1.463549
C15	H38	1.094134
C15	C16	1.509825
C16	C19	1.390462
C16	C18	1.386520
C18	H39	1.082450
C18	C20	1.390013
C19	H40	1.082499
C19	C21	1.384387
C20	C22	1.386365
C21	C22	1.386909
C21	H41	1.081520
C22	H42	1.081906
C23	C25	1.386631
C23	C24	1.389351
C24	C26	1.385849
C24	H43	1.082688
C25	C27	1.386441
C25	H44	1.082007
C26	C28	1.386961
C26	H45	1.082106
C27	H46	1.081923
C27	C28	1.386658
C28	H47	1.081485

Total SCF energy

	Value	Units
Total Energy	-2050.65834556	Eh
Nuclear Repulsion	2947.66325402	Eh
Electronic Energy	-4998.32159957	Eh
One Electron Energy	-8670.65438412	Eh
Two Electron Energy	3672.33278454	Eh
Potential Energy	-4095.20257638	Eh
Kinetic Energy	2044.54423083	Eh
Virial Ratio	2.00299045
Dispersion correction	-0.028882426	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.12091	5.35738	-1.76354
y	-8.37544	8.29020	-0.08524
z	23.22471	-22.92956	0.29515
μ [Debye]			4.55007

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65834556	Eh
Final Single Point Energy	-2050.68722798
Nuclear Repulsion	2947.66325402	Eh
Dispersion correction	-0.028882426	Eh

Report data

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