Cypermethrin_CONF143_gas

Title:	Cypermethrin_CONF143_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456619
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_CONF143_gas
Cl	-1.091863	-5.934813	1.119378
Cl	-3.813851	-5.347528	1.869507
O	0.647064	0.046112	1.074385
O	1.619630	-1.780020	0.218524
O	1.833210	4.404776	-1.762687
N	1.614342	2.137908	3.441828
C	-1.148939	-2.088167	-1.216934
C	-1.075719	-3.012795	-0.039184
C	-0.760245	-1.540017	0.142420
C	-0.117069	-2.251962	-2.306804
C	-2.493230	-1.646740	-1.745047
C	-2.270401	-3.568632	0.607108
C	0.627577	-1.147581	0.457761
C	-2.369102	-4.787146	1.124869
C	1.931707	0.597321	1.356357
C	2.462849	1.348013	0.160236
C	1.742593	1.462964	2.521609
C	1.877725	2.555018	-0.207979
C	3.487463	0.799117	-0.594712
C	2.325686	3.210968	-1.345376
C	3.933586	1.471689	-1.724136
C	3.357268	2.668280	-2.106045
C	0.601928	4.821930	-1.332172
C	0.521814	6.003679	-0.614031
C	-0.543432	4.104965	-1.652017
C	-0.721132	6.476823	-0.218628
C	-1.778054	4.583220	-1.243714
C	-1.872181	5.768484	-0.527382
H	-0.202611	-3.655019	-0.027573
H	-1.516844	-0.934655	0.628816
H	0.826849	-2.649875	-1.944729
H	0.086116	-1.297168	-2.795203
H	-0.498590	-2.936879	-3.065608
H	-3.217602	-1.431913	-0.960244
H	-2.921702	-2.415325	-2.390060
H	-2.382869	-0.738181	-2.338710
H	-3.149937	-2.941499	0.685091
H	2.633934	-0.192647	1.639582
H	1.087855	2.983001	0.397678
H	3.924834	-0.149208	-0.314068
H	4.734006	1.052431	-2.318677
H	3.699166	3.193945	-2.987836
H	1.426347	6.546889	-0.374115
H	-0.468638	3.185565	-2.219100
H	-0.785596	7.400821	0.340509
H	-2.672816	4.028425	-1.493215
H	-2.838884	6.138634	-0.214138

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	1.717122
Cl2	C14	1.719248
O3	C13	1.343692
O3	C15	1.426060
O4	C13	1.200576
O5	C23	1.369458
O5	C20	1.357151
N6	C17	1.148390
C7	C10	1.509769
C7	C9	1.516376
C7	C8	1.499131
C7	C11	1.510258
C8	C9	1.517096
C8	H29	1.083930
C8	C12	1.467622
C9	H30	1.084198
C9	C13	1.476312
C10	H32	1.091535
C10	H31	1.086469
C10	H33	1.091079
C11	H35	1.091033
C11	H34	1.089395
C11	H36	1.090915
C12	C14	1.327627
C12	H37	1.083033
C15	C17	1.463870
C15	C16	1.508760
C15	H38	1.094253
C16	C19	1.386026
C16	C18	1.390976
C18	H39	1.083459
C18	C20	1.387304
C19	H40	1.081376
C19	C21	1.388156
C20	C22	1.391865
C21	C22	1.381965
C21	H41	1.081632
C22	H42	1.082023
C23	C24	1.385163
C23	C25	1.388593
C24	H43	1.082043
C24	C26	1.387488
C25	C27	1.385543
C25	H44	1.082808
C26	H45	1.081925
C26	C28	1.386357
C27	H46	1.081965
C27	C28	1.388107
C28	H47	1.081502

Total SCF energy

	Value	Units
Total Energy	-2050.66147547	Eh
Nuclear Repulsion	2723.17430557	Eh
Electronic Energy	-4773.83578104	Eh
One Electron Energy	-8221.54123931	Eh
Two Electron Energy	3447.70545826	Eh
Potential Energy	-4095.19447933	Eh
Kinetic Energy	2044.53300386	Eh
Virial Ratio	2.00299749
Dispersion correction	-0.023491932	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38154	-4.91709	-0.53554
y	29.50750	-29.27811	0.22939
z	-22.55163	20.96317	-1.58847
μ [Debye]			4.30057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66147547	Eh
Final Single Point Energy	-2050.6849674
Nuclear Repulsion	2723.17430557	Eh
Dispersion correction	-0.023491932	Eh

Report data

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