Cypermethrin_CONF45_gas

Title:	Cypermethrin_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456712
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_CONF45_gas
Cl	-2.475923	0.238279	-2.251908
Cl	-4.088137	-1.928529	-3.253577
O	1.576117	-1.302216	0.041906
O	2.261225	-3.426978	-0.074843
O	1.109163	3.675752	0.818695
N	3.575114	-1.299609	2.751723
C	-1.070393	-2.648607	0.926939
C	-1.164994	-1.971971	-0.412836
C	-0.063472	-2.980952	-0.154306
C	-0.684249	-1.799829	2.115667
C	-2.031949	-3.756041	1.289136
C	-2.223493	-2.300667	-1.374797
C	1.369852	-2.627351	-0.063186
C	-2.839401	-1.442489	-2.178209
C	2.905600	-0.854442	0.260936
C	2.933716	0.621320	-0.042884
C	3.283722	-1.117763	1.655643
C	2.017193	1.456268	0.583741
C	3.839079	1.129257	-0.958887
C	1.985141	2.803133	0.259135
C	3.822211	2.487602	-1.249287
C	2.895221	3.323875	-0.656528
C	-0.077236	3.214328	1.325121
C	-0.948972	2.459266	0.549983
C	-0.407032	3.562798	2.624488
C	-2.156407	2.048413	1.092010
C	-1.625037	3.156553	3.150931
C	-2.499466	2.395126	2.391491
H	-0.849895	-0.935576	-0.414626
H	-0.190585	-3.962056	-0.598020
H	-0.128043	-0.906714	1.842975
H	-0.083799	-2.369627	2.826695
H	-1.584935	-1.466310	2.632814
H	-2.984037	-3.344923	1.627721
H	-1.620078	-4.356120	2.101405
H	-2.237560	-4.436261	0.463491
H	-2.547074	-3.331937	-1.443963
H	3.608476	-1.390046	-0.383982
H	1.328344	1.055941	1.316644
H	4.550252	0.476283	-1.448213
H	4.527655	2.894126	-1.961159
H	2.865630	4.378744	-0.895100
H	-0.689203	2.193790	-0.467105
H	0.284679	4.151534	3.212408
H	-2.834714	1.461304	0.487392
H	-1.884435	3.432851	4.164172
H	-3.446656	2.078126	2.806259

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	1.721200
Cl2	C14	1.718136
O3	C15	1.419859
O3	C13	1.345203
O4	C13	1.197533
O5	C20	1.357169
O5	C23	1.370008
N6	C17	1.148638
C7	C10	1.510829
C7	C11	1.510691
C7	C8	1.503922
C7	C9	1.514409
C8	C12	1.467593
C8	H29	1.083238
C8	C9	1.515992
C9	H30	1.084253
C9	C13	1.479106
C10	H33	1.090831
C10	H31	1.086913
C10	H32	1.091224
C11	H35	1.090648
C11	H34	1.090931
C11	H36	1.089341
C12	C14	1.327133
C12	H37	1.083054
C15	C16	1.506974
C15	C17	1.468851
C15	H38	1.093995
C16	C19	1.384465
C16	C18	1.389177
C18	C20	1.385800
C18	H39	1.082553
C19	C21	1.389143
C19	H40	1.082396
C20	C22	1.392069
C21	H41	1.081515
C21	C22	1.382037
C22	H42	1.081915
C23	C25	1.385118
C23	C24	1.389562
C24	C26	1.385818
C24	H43	1.082786
C25	C27	1.387701
C25	H44	1.082000
C26	C28	1.388002
C26	H45	1.081832
C27	H46	1.081797
C27	C28	1.386054
C28	H47	1.081522

Total SCF energy

	Value	Units
Total Energy	-2050.65815695	Eh
Nuclear Repulsion	2888.98108007	Eh
Electronic Energy	-4939.63923702	Eh
One Electron Energy	-8552.75072814	Eh
Two Electron Energy	3613.11149112	Eh
Potential Energy	-4095.19199844	Eh
Kinetic Energy	2044.53384149	Eh
Virial Ratio	2.00299546
Dispersion correction	-0.027916178	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.96827	-6.92671	-0.95844
y	-1.37061	1.77118	0.40057
z	22.09844	-22.60786	-0.50942
μ [Debye]			2.94077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65815695	Eh
Final Single Point Energy	-2050.68607313
Nuclear Repulsion	2888.98108007	Eh
Dispersion correction	-0.027916178	Eh

Report data

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