Cypermethrin_beta_CONF220_gas

Title:	Cypermethrin_beta_CONF220_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457053
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_CONF220_gas
Cl	-4.480741	-0.905582	-1.468426
Cl	-4.257536	-2.421740	-3.911691
O	1.589384	-1.749032	0.159317
O	-0.210870	-0.895359	1.181665
O	1.488192	3.933462	0.028945
N	4.693189	-2.049798	1.244832
C	-1.393702	-3.683859	0.251428
C	-1.955070	-2.548161	-0.553315
C	-0.455495	-2.682748	-0.394409
C	-1.624903	-3.668573	1.742590
C	-1.369241	-5.079580	-0.325226
C	-2.558354	-2.747907	-1.876692
C	0.270088	-1.673458	0.404544
C	-3.620697	-2.104993	-2.346129
C	2.425479	-0.817598	0.840306
C	2.600207	0.445019	0.034447
C	3.696747	-1.511940	1.054455
C	1.966417	1.606456	0.451847
C	3.347940	0.428872	-1.136821
C	2.103517	2.768121	-0.300455
C	3.461664	1.587752	-1.885315
C	2.850035	2.759679	-1.470274
C	1.294460	4.260435	1.342597
C	0.045056	4.736910	1.707605
C	2.321448	4.179053	2.274594
C	-0.176409	5.137315	3.016745
C	2.083059	4.572612	3.581823
C	0.836527	5.051223	3.959565
H	-2.390883	-1.751694	0.038826
H	0.099612	-3.059215	-1.246198
H	-0.824514	-4.196812	2.263861
H	-2.560846	-4.180870	1.970936
H	-1.690279	-2.664203	2.153605
H	-1.114390	-5.105267	-1.384018
H	-2.341439	-5.560517	-0.206677
H	-0.630367	-5.688892	0.196737
H	-2.109744	-3.477381	-2.539381
H	2.008458	-0.577151	1.822796
H	1.360900	1.600647	1.349555
H	3.846488	-0.476757	-1.458187
H	4.044864	1.585541	-2.796147
H	2.945964	3.670329	-2.046515
H	-0.741697	4.795514	0.967180
H	3.299652	3.818028	1.983121
H	-1.151393	5.510971	3.300209
H	2.882730	4.509922	4.307922
H	0.658245	5.358227	4.981052

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	1.717156
Cl2	C14	1.719557
O3	C13	1.344020
O3	C15	1.424911
O4	C13	1.200282
O5	C20	1.358363
O5	C23	1.367525
N6	C17	1.148230
C7	C9	1.516430
C7	C10	1.509057
C7	C11	1.510353
C7	C8	1.500852
C8	C9	1.513965
C8	H29	1.083939
C8	C12	1.468052
C9	C13	1.477655
C9	H30	1.084166
C10	H32	1.091137
C10	H31	1.091505
C10	H33	1.087183
C11	H35	1.091111
C11	H34	1.089334
C11	H36	1.090707
C12	H37	1.082839
C12	C14	1.327510
C15	C17	1.464272
C15	H38	1.094079
C15	C16	1.508025
C16	C18	1.387389
C16	C19	1.389688
C18	C20	1.390762
C18	H39	1.082850
C19	C21	1.384261
C19	H40	1.082585
C20	C22	1.387745
C21	H41	1.081546
C21	C22	1.385555
C22	H42	1.081915
C23	C25	1.389225
C23	C24	1.386099
C24	H43	1.081963
C24	C26	1.386802
C25	H44	1.082672
C25	C27	1.385845
C26	H45	1.081926
C26	C28	1.386492
C27	H46	1.081954
C27	C28	1.387660
C28	H47	1.081421

Total SCF energy

	Value	Units
Total Energy	-2050.66184971	Eh
Nuclear Repulsion	2708.66014226	Eh
Electronic Energy	-4759.32199197	Eh
One Electron Energy	-8192.65832046	Eh
Two Electron Energy	3433.33632849	Eh
Potential Energy	-4095.19580670	Eh
Kinetic Energy	2044.53395700	Eh
Virial Ratio	2.00299721
Dispersion correction	-0.022764826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.99132	-17.50690	-0.51558
y	-1.06300	1.04812	-0.01488
z	20.53764	-20.50652	0.03112
μ [Debye]			1.31344

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66184971	Eh
Final Single Point Energy	-2050.68461453
Nuclear Repulsion	2708.66014226	Eh
Dispersion correction	-0.022764826	Eh

Report data

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