Cypermethrin_theta_CONF211_gas

Title:	Cypermethrin_theta_CONF211_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421627
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF211_gas
Cl	0.386027	-6.535928	-0.485409
Cl	2.605526	-6.484918	-2.325382
O	-0.671472	-0.397694	-1.130071
O	-1.415567	-1.837167	0.417102
O	-0.839923	4.812655	0.056182
N	-2.300468	1.036850	-3.621987
C	1.629168	-2.434797	0.807883
C	1.019955	-3.479721	-0.078386
C	0.825712	-2.008940	-0.404180
C	1.071998	-2.278096	2.202329
C	3.113886	-2.165412	0.737612
C	1.817201	-4.310255	-0.989368
C	-0.532980	-1.440810	-0.294464
C	1.621250	-5.601482	-1.227822
C	-1.942127	0.250919	-1.156104
C	-1.988742	1.395258	-0.174306
C	-2.131683	0.693430	-2.539053
C	-1.381622	2.605358	-0.478495
C	-2.600113	1.208939	1.059013
C	-1.399804	3.638521	0.447489
C	-2.608398	2.246785	1.977047
C	-2.015983	3.463724	1.681938
C	-0.333747	5.673826	0.990425
C	-0.758780	6.992180	0.954608
C	0.619055	5.260365	1.912688
C	-0.220509	7.906585	1.848074
C	1.141757	6.181692	2.806065
C	0.725694	7.505333	2.778681
H	0.140182	-3.959745	0.334685
H	1.408819	-1.612960	-1.227846
H	1.184721	-1.249311	2.548738
H	1.626829	-2.920343	2.887782
H	0.020980	-2.543157	2.275952
H	3.508527	-2.181310	-0.277594
H	3.664484	-2.906122	1.319454
H	3.336595	-1.181927	1.153504
H	2.632085	-3.842782	-1.527791
H	-2.737294	-0.463362	-0.923272
H	-0.907513	2.768531	-1.438944
H	-3.059191	0.260436	1.302055
H	-3.090452	2.112234	2.935930
H	-2.043957	4.269783	2.403211
H	-1.498782	7.295303	0.225754
H	0.953474	4.230799	1.928174
H	-0.549228	8.936853	1.817187
H	1.885773	5.862181	3.523663
H	1.141100	8.220079	3.475984

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	1.717598
Cl2	C14	1.718690
O3	C13	1.343693
O3	C15	1.426864
O4	C13	1.200993
O5	C20	1.358373
O5	C23	1.367713
N6	C17	1.148552
C7	C8	1.499493
C7	C10	1.509792
C7	C11	1.510594
C7	C9	1.515253
C8	H29	1.083998
C8	C12	1.468086
C8	C9	1.518904
C9	H30	1.084085
C9	C13	1.476771
C10	H33	1.086424
C10	H32	1.090947
C10	H31	1.091377
C11	H34	1.089329
C11	H36	1.090783
C11	H35	1.091031
C12	H37	1.082805
C12	C14	1.327601
C15	C17	1.464341
C15	H38	1.093937
C15	C16	1.508513
C16	C19	1.389088
C16	C18	1.387612
C18	H39	1.083451
C18	C20	1.387517
C19	C21	1.385633
C19	H40	1.081425
C20	C22	1.390717
C21	C22	1.385274
C21	H41	1.081636
C22	H42	1.082011
C23	C24	1.385638
C23	C25	1.389011
C24	C26	1.387139
C24	H43	1.081996
C25	H44	1.082627
C25	C27	1.385707
C26	H45	1.081879
C26	C28	1.386482
C27	H46	1.081940
C27	C28	1.387762
C28	H47	1.081506

Total SCF energy

	Value	Units
Total Energy	-2050.66184904	Eh
Nuclear Repulsion	2646.67538650	Eh
Electronic Energy	-4697.33723554	Eh
One Electron Energy	-8068.52969642	Eh
Two Electron Energy	3371.19246088	Eh
Potential Energy	-4095.18944078	Eh
Kinetic Energy	2044.52759174	Eh
Virial Ratio	2.00300033
Dispersion correction	-0.022581152	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.70651	-2.81009	0.89642
y	37.62582	-36.84850	0.77732
z	24.47160	-22.49266	1.97894
μ [Debye]			5.86489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66184904	Eh
Final Single Point Energy	-2050.68443019
Nuclear Repulsion	2646.6753865	Eh
Dispersion correction	-0.022581152	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License