Cypermethrin_CONF309_gas

Title:	Cypermethrin_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456680
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_CONF309_gas
Cl	-0.058431	-5.134835	1.485610
Cl	-2.654313	-6.397028	1.560505
O	1.113431	-0.866190	1.199377
O	1.294079	-1.833846	-0.809575
O	-0.355497	3.519210	-0.671507
N	3.155109	0.733007	3.255142
C	-1.864912	-1.683822	-0.447906
C	-1.359816	-3.090936	-0.446966
C	-0.716508	-2.086708	0.467197
C	-1.610478	-0.817985	-1.657408
C	-3.165996	-1.374830	0.252790
C	-2.162460	-4.198700	0.116664
C	0.654192	-1.623288	0.181771
C	-1.686461	-5.118018	0.945693
C	2.322081	-0.169969	0.949234
C	2.122187	0.973561	-0.020645
C	2.771939	0.328614	2.251095
C	0.999332	1.779625	0.097947
C	3.057978	1.217095	-1.013213
C	0.804507	2.821975	-0.795763
C	2.864080	2.276102	-1.886868
C	1.740667	3.080258	-1.791658
C	-0.401589	4.841073	-1.019383
C	-1.424689	5.253706	-1.858247
C	0.507011	5.757191	-0.505489
C	-1.543630	6.598001	-2.178491
C	0.382331	7.095869	-0.841082
C	-0.639694	7.522222	-1.677567
H	-0.754046	-3.365525	-1.307395
H	-0.967123	-2.136087	1.520780
H	-0.698838	-1.083278	-2.187769
H	-1.538692	0.234320	-1.375870
H	-2.440623	-0.915619	-2.359157
H	-3.321762	-1.993158	1.137054
H	-4.012776	-1.533741	-0.417939
H	-3.189439	-0.331414	0.570004
H	-3.200024	-4.287474	-0.183923
H	3.091318	-0.847744	0.563569
H	0.263181	1.605430	0.873003
H	3.925711	0.578659	-1.115826
H	3.587001	2.468119	-2.668142
H	1.590952	3.890620	-2.492821
H	-2.124919	4.525553	-2.246012
H	1.297758	5.430149	0.157770
H	-2.345946	6.920541	-2.828706
H	1.086658	7.811172	-0.437627
H	-0.733921	8.569186	-1.931580

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	1.715306
Cl2	C14	1.717730
O3	C15	1.417085
O3	C13	1.348933
O4	C13	1.198565
O5	C23	1.367649
O5	C20	1.359112
N6	C17	1.148244
C7	C11	1.509725
C7	C8	1.495023
C7	C9	1.522683
C7	C10	1.509074
C8	C12	1.479546
C8	H29	1.087518
C8	C9	1.502669
C9	H30	1.084105
C9	C13	1.474803
C10	H32	1.091679
C10	H31	1.087543
C10	H33	1.091387
C11	H36	1.090821
C11	H34	1.090191
C11	H35	1.091864
C12	C14	1.326277
C12	H37	1.083869
C15	H38	1.095373
C15	C17	1.464855
C15	C16	1.512707
C16	C19	1.385715
C16	C18	1.387302
C18	H39	1.083039
C18	C20	1.386783
C19	H40	1.082169
C19	C21	1.386494
C20	C22	1.391011
C21	C22	1.384842
C21	H41	1.081607
C22	H42	1.082003
C23	C25	1.388853
C23	C24	1.385890
C24	H43	1.082077
C24	C26	1.387023
C25	H44	1.082659
C25	C27	1.385722
C26	H45	1.081907
C26	C28	1.386438
C27	H46	1.081901
C27	C28	1.387811
C28	H47	1.081450

Total SCF energy

	Value	Units
Total Energy	-2050.65855790	Eh
Nuclear Repulsion	2744.65463107	Eh
Electronic Energy	-4795.31318896	Eh
One Electron Energy	-8264.67060758	Eh
Two Electron Energy	3469.35741862	Eh
Potential Energy	-4095.20243117	Eh
Kinetic Energy	2044.54387327	Eh
Virial Ratio	2.00299073
Dispersion correction	-0.025252770	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.78718	4.81446	-0.97272
y	39.70415	-38.87165	0.83249
z	-19.82785	18.19551	-1.63235
μ [Debye]			5.27311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6585579	Eh
Final Single Point Energy	-2050.68381066
Nuclear Repulsion	2744.65463107	Eh
Dispersion correction	-0.025252770	Eh

Report data

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