Cypermethrin_beta_CONF310_gas

Title:	Cypermethrin_beta_CONF310_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457098
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_CONF310_gas
Cl	-4.374384	-1.408612	0.442716
Cl	-4.986729	-1.563609	-2.371976
O	1.889954	-1.908111	-0.567834
O	0.608580	-1.861493	1.270396
O	1.656410	3.182696	1.700942
N	5.185856	-2.133173	-0.787658
C	-0.925786	-4.113058	-0.333517
C	-1.682427	-2.817677	-0.346753
C	-0.222745	-2.836708	-0.752411
C	-0.639269	-4.747244	1.005654
C	-1.158444	-5.128076	-1.427570
C	-2.701037	-2.506178	-1.357426
C	0.760680	-2.157704	0.117012
C	-3.862162	-1.908953	-1.118014
C	2.920029	-1.194910	0.113261
C	2.790228	0.287462	-0.129363
C	4.183939	-1.725074	-0.402423
C	2.290598	1.095586	0.877547
C	3.117027	0.827060	-1.369394
C	2.127446	2.459474	0.653811
C	2.948799	2.182435	-1.579971
C	2.457994	3.008532	-0.578142
C	1.266480	4.480057	1.490994
C	0.066506	4.751858	0.849760
C	2.073516	5.505512	1.955117
C	-0.322180	6.070275	0.670444
C	1.671159	6.821460	1.775628
C	0.478596	7.107283	1.128683
H	-1.861814	-2.395002	0.635109
H	-0.005474	-2.760275	-1.811905
H	0.270629	-5.348584	0.960950
H	-1.460813	-5.412331	1.276385
H	-0.524366	-4.020213	1.805703
H	-2.048855	-5.721394	-1.214222
H	-0.310420	-5.810838	-1.494356
H	-1.288837	-4.679017	-2.411482
H	-2.498906	-2.768780	-2.388478
H	2.883923	-1.403095	1.186506
H	2.016473	0.678700	1.838506
H	3.511674	0.199207	-2.157791
H	3.209276	2.614092	-2.536954
H	2.344402	4.067897	-0.763567
H	-0.555963	3.938252	0.499773
H	3.003701	5.271574	2.456065
H	-1.257652	6.286967	0.171975
H	2.297505	7.625121	2.139163
H	0.170329	8.134251	0.986541

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	1.717146
Cl2	C14	1.719399
O3	C13	1.344087
O3	C15	1.426044
O4	C13	1.200487
O5	C23	1.370864
O5	C20	1.356985
N6	C17	1.148385
C7	C8	1.500231
C7	C10	1.509193
C7	C11	1.510412
C7	C9	1.516182
C8	C9	1.515121
C8	C12	1.468352
C8	H29	1.083922
C9	H30	1.084240
C9	C13	1.477859
C10	H33	1.087132
C10	H31	1.091569
C10	H32	1.091133
C11	H35	1.090765
C11	H36	1.089376
C11	H34	1.091043
C12	H37	1.082998
C12	C14	1.327481
C15	C16	1.507694
C15	H38	1.093846
C15	C17	1.464402
C16	C18	1.384400
C16	C19	1.391273
C18	C20	1.391714
C18	H39	1.082765
C19	H40	1.082366
C19	C21	1.381913
C20	C22	1.388681
C21	C22	1.388160
C21	H41	1.081662
C22	H42	1.081453
C23	C25	1.385018
C23	C24	1.387442
C24	C26	1.386165
C24	H43	1.082549
C25	H44	1.082091
C25	C27	1.387742
C26	C28	1.388024
C26	H45	1.081912
C27	C28	1.386521
C27	H46	1.081822
C28	H47	1.081617

Total SCF energy

	Value	Units
Total Energy	-2050.66191886	Eh
Nuclear Repulsion	2684.18017459	Eh
Electronic Energy	-4734.84209345	Eh
One Electron Energy	-8143.70229370	Eh
Two Electron Energy	3408.86020025	Eh
Potential Energy	-4095.19357595	Eh
Kinetic Energy	2044.53165709	Eh
Virial Ratio	2.00299837
Dispersion correction	-0.022558254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.07413	-19.84842	-0.77429
y	1.11529	-0.47413	0.64116
z	2.83015	-3.18978	-0.35962
μ [Debye]			2.71382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66191886	Eh
Final Single Point Energy	-2050.68447711
Nuclear Repulsion	2684.18017459	Eh
Dispersion correction	-0.022558254	Eh

Report data

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