Cypermethrin_CONF85_gas

Title:	Cypermethrin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456744
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_CONF85_gas
Cl	-1.241125	-5.995562	0.385906
Cl	-3.767826	-5.553733	1.702906
O	0.739315	-0.041937	1.250286
O	1.507789	-1.745729	0.021468
O	1.303309	4.012861	-1.973820
N	2.100445	2.083620	3.394265
C	-1.469686	-1.740051	-0.994004
C	-1.241329	-2.881969	-0.047890
C	-0.848185	-1.479212	0.365318
C	-0.630161	-1.685858	-2.247508
C	-2.863719	-1.195362	-1.196492
C	-2.343225	-3.553128	0.651941
C	0.584195	-1.148866	0.500333
C	-2.429922	-4.858291	0.878103
C	2.062979	0.467056	1.342156
C	2.458980	1.214543	0.091348
C	2.064625	1.364151	2.500168
C	1.666753	2.275118	-0.334052
C	3.584871	0.839736	-0.621370
C	2.026277	2.978622	-1.473965
C	3.929321	1.546466	-1.765621
C	3.161799	2.613770	-2.191999
C	0.455179	4.719553	-1.164063
C	-0.854644	4.880731	-1.586686
C	0.897858	5.305581	0.014886
C	-1.728439	5.640852	-0.823059
C	0.011451	6.051395	0.775021
C	-1.302417	6.222074	0.361098
H	-0.402405	-3.517972	-0.305887
H	-1.492600	-0.975995	1.077462
H	-0.479119	-0.653609	-2.568697
H	-1.147391	-2.210968	-3.051992
H	0.347725	-2.144652	-2.127484
H	-3.414220	-1.810414	-1.910012
H	-2.815703	-0.181961	-1.597060
H	-3.448275	-1.150162	-0.278319
H	-3.160895	-2.947616	1.022752
H	2.777604	-0.339309	1.535587
H	0.782337	2.551080	0.227298
H	4.183294	-0.000520	-0.295560
H	4.806740	1.261846	-2.330338
H	3.429300	3.170040	-3.080553
H	-1.178505	4.421054	-2.511146
H	1.923356	5.180736	0.338683
H	-2.749765	5.771455	-1.155389
H	0.353925	6.503635	1.696055
H	-1.988113	6.808353	0.957379

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	1.717231
Cl2	C14	1.718699
O3	C15	1.421126
O3	C13	1.346025
O4	C13	1.199409
O5	C20	1.357272
O5	C23	1.369104
N6	C17	1.148185
C7	C9	1.517253
C7	C8	1.500418
C7	C10	1.509639
C7	C11	1.510303
C8	C9	1.514275
C8	C12	1.467785
C8	H29	1.083908
C9	H30	1.084273
C9	C13	1.476167
C10	H32	1.091083
C10	H31	1.091565
C10	H33	1.086811
C11	H35	1.090753
C11	H36	1.089399
C11	H34	1.091078
C12	C14	1.327447
C12	H37	1.082927
C15	C16	1.509991
C15	C17	1.464846
C15	H38	1.094682
C16	C19	1.384225
C16	C18	1.390470
C18	H39	1.083264
C18	C20	1.386931
C19	C21	1.388317
C19	H40	1.081801
C20	C22	1.392157
C21	C22	1.382037
C21	H41	1.081563
C22	H42	1.081906
C23	C25	1.388998
C23	C24	1.385722
C24	H43	1.082042
C24	C26	1.387237
C25	C27	1.385554
C25	H44	1.082625
C26	H45	1.081946
C26	C28	1.386197
C27	H46	1.081718
C27	C28	1.388061
C28	H47	1.081413

Total SCF energy

	Value	Units
Total Energy	-2050.66164691	Eh
Nuclear Repulsion	2729.03535279	Eh
Electronic Energy	-4779.69699969	Eh
One Electron Energy	-8233.36136908	Eh
Two Electron Energy	3453.66436939	Eh
Potential Energy	-4095.20213749	Eh
Kinetic Energy	2044.54049058	Eh
Virial Ratio	2.00299390
Dispersion correction	-0.023768758	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.65787	-4.20581	-0.54795
y	33.82557	-33.43168	0.39388
z	-16.71086	15.52041	-1.19045
μ [Debye]			3.47823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66164691	Eh
Final Single Point Energy	-2050.68541567
Nuclear Repulsion	2729.03535279	Eh
Dispersion correction	-0.023768758	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License