Cypermethrin_theta_CONF21_gas

Title:	Cypermethrin_theta_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457552
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_theta_CONF21_gas
Cl	2.655605	0.281936	0.368568
Cl	4.271628	-0.959883	2.412417
O	-1.570370	-1.596634	-0.457356
O	-2.526702	-2.435792	1.380712
O	-0.800270	3.502596	0.289651
N	-2.786228	-0.556699	-3.348044
C	0.566936	-3.761530	-0.028170
C	1.046797	-2.405508	0.390229
C	-0.255274	-2.952189	0.954758
C	0.125856	-3.948689	-1.460737
C	1.221001	-4.999169	0.541382
C	2.193922	-2.206781	1.284341
C	-1.564187	-2.323836	0.675764
C	2.937395	-1.108014	1.337801
C	-2.762398	-0.884723	-0.754706
C	-2.805539	0.453236	-0.057389
C	-2.763883	-0.709937	-2.209809
C	-1.740256	1.332696	-0.220175
C	-3.897389	0.796033	0.720353
C	-1.791355	2.580954	0.381556
C	-3.931691	2.045221	1.326606
C	-2.892179	2.938718	1.156524
C	0.156493	3.397542	-0.684339
C	1.483247	3.360072	-0.287660
C	-0.183147	3.383137	-2.030779
C	2.481050	3.307945	-1.250737
C	0.822005	3.317477	-2.982239
C	2.154977	3.279124	-2.597817
H	0.921295	-1.634418	-0.359881
H	-0.218731	-3.316767	1.974961
H	-0.669882	-4.692578	-1.527804
H	0.966161	-4.313236	-2.053319
H	-0.227621	-3.034326	-1.929180
H	0.561188	-5.859778	0.425581
H	1.450931	-4.915982	1.602986
H	2.150677	-5.219484	0.014363
H	2.466044	-3.006213	1.961927
H	-3.643701	-1.473641	-0.482283
H	-0.884186	1.043133	-0.816792
H	-4.711577	0.097368	0.860165
H	-4.779145	2.324848	1.937691
H	-2.917329	3.915225	1.621795
H	1.728108	3.377162	0.765995
H	-1.221764	3.420009	-2.334080
H	3.517571	3.282498	-0.941627
H	0.558410	3.299940	-4.031153
H	2.934878	3.230412	-3.345446

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	1.717783
Cl2	C14	1.719570
O3	C13	1.346411
O3	C15	1.419917
O4	C13	1.198299
O5	C20	1.356510
O5	C23	1.369339
N6	C17	1.148721
C7	C8	1.498039
C7	C10	1.510572
C7	C11	1.511271
C7	C9	1.515655
C8	C12	1.467932
C8	H29	1.083049
C8	C9	1.520836
C9	C13	1.478485
C9	H30	1.084005
C10	H32	1.090945
C10	H33	1.086483
C10	H31	1.091361
C11	H35	1.089399
C11	H34	1.090601
C11	H36	1.091139
C12	C14	1.327742
C12	H37	1.082712
C15	H38	1.094410
C15	C17	1.465564
C15	C16	1.509386
C16	C18	1.390963
C16	C19	1.383665
C18	C20	1.386665
C18	H39	1.082892
C19	H40	1.081935
C19	C21	1.388953
C20	C22	1.392977
C21	H41	1.081570
C21	C22	1.381249
C22	H42	1.081978
C23	C25	1.388691
C23	C24	1.385292
C24	H43	1.081868
C24	C26	1.387748
C25	C27	1.385611
C25	H44	1.082625
C26	H45	1.081930
C26	C28	1.386282
C27	C28	1.387828
C27	H46	1.081670
C28	H47	1.081465

Total SCF energy

	Value	Units
Total Energy	-2050.65886338	Eh
Nuclear Repulsion	2892.54574934	Eh
Electronic Energy	-4943.20461271	Eh
One Electron Energy	-8560.45470330	Eh
Two Electron Energy	3617.25009058	Eh
Potential Energy	-4095.19835648	Eh
Kinetic Energy	2044.53949310	Eh
Virial Ratio	2.00299303
Dispersion correction	-0.026655978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.76482	12.21290	0.44807
y	-11.92107	11.35236	-0.56871
z	-9.78761	10.25811	0.47050
μ [Debye]			2.19475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65886338	Eh
Final Single Point Energy	-2050.68551935
Nuclear Repulsion	2892.54574934	Eh
Dispersion correction	-0.026655978	Eh

Report data

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