Cypermethrin_zeta_CONF95_gas

Title:	Cypermethrin_zeta_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458037
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_zeta_CONF95_gas
Cl	-1.057643	0.285017	2.393521
Cl	-3.934716	0.510182	2.486568
O	1.531049	1.467846	-0.906755
O	2.098436	2.286670	1.094618
O	0.754485	-3.611236	-0.419681
N	3.290128	0.618275	-3.564835
C	-0.956070	3.209659	-0.789385
C	-1.262252	1.834030	-0.295611
C	-0.120647	2.607109	0.327951
C	-0.418585	3.396260	-2.188033
C	-1.860576	4.340151	-0.353831
C	-2.477179	1.538334	0.493756
C	1.275039	2.130170	0.238313
C	-2.482883	0.874994	1.641758
C	2.788612	0.817976	-1.007246
C	2.752844	-0.543230	-0.356131
C	3.059254	0.709236	-2.443380
C	1.739217	-1.428622	-0.704191
C	3.715313	-0.899171	0.572521
C	1.698365	-2.683247	-0.115607
C	3.672999	-2.164671	1.142615
C	2.671467	-3.056045	0.807161
C	-0.456205	-3.186562	-0.903873
C	-1.321961	-2.473180	-0.086771
C	-0.811752	-3.515014	-2.201391
C	-2.558390	-2.087077	-0.579804
C	-2.054304	-3.126656	-2.683424
C	-2.926858	-2.409981	-1.878894
H	-0.966040	1.024200	-0.957816
H	-0.314358	3.029595	1.306800
H	-1.250702	3.566265	-2.873697
H	0.138718	2.540906	-2.558836
H	0.231269	4.271294	-2.240680
H	-2.722619	4.419084	-1.019207
H	-1.328892	5.291711	-0.391068
H	-2.235811	4.211303	0.661635
H	-3.435515	1.850354	0.094232
H	3.579179	1.426414	-0.557102
H	0.994624	-1.143333	-1.437357
H	4.487352	-0.196318	0.856440
H	4.420613	-2.452870	1.869166
H	2.629746	-4.039731	1.255733
H	-1.033437	-2.229779	0.927112
H	-0.123578	-4.073490	-2.822232
H	-3.239735	-1.541940	0.060073
H	-2.336545	-3.383819	-3.695662
H	-3.894312	-2.110862	-2.259066

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	1.715963
Cl2	C14	1.718898
O3	C13	1.347366
O3	C15	1.419117
O4	C13	1.198221
O5	C20	1.358136
O5	C23	1.371335
N6	C17	1.148581
C7	C10	1.509942
C7	C11	1.511903
C7	C8	1.493290
C7	C9	1.519683
C8	C12	1.478710
C8	H29	1.087236
C8	C9	1.513190
C9	C13	1.477649
C9	H30	1.083588
C10	H33	1.091222
C10	H32	1.086145
C10	H31	1.091538
C11	H36	1.090218
C11	H35	1.090661
C11	H34	1.091821
C12	H37	1.084151
C12	C14	1.325881
C15	C17	1.465453
C15	H38	1.094451
C15	C16	1.509342
C16	C18	1.390145
C16	C19	1.383992
C18	C20	1.386428
C18	H39	1.083209
C19	H40	1.081969
C19	C21	1.388628
C20	C22	1.391908
C21	H41	1.081601
C21	C22	1.382079
C22	H42	1.081941
C23	C24	1.387841
C23	C25	1.384864
C24	H43	1.081873
C24	C26	1.385970
C25	C27	1.388205
C25	H44	1.082092
C26	H45	1.082057
C26	C28	1.388406
C27	H46	1.081859
C27	C28	1.386449
C28	H47	1.081652

Total SCF energy

	Value	Units
Total Energy	-2050.65634168	Eh
Nuclear Repulsion	2969.20258440	Eh
Electronic Energy	-5019.85892608	Eh
One Electron Energy	-8713.55377152	Eh
Two Electron Energy	3693.69484544	Eh
Potential Energy	-4095.19824604	Eh
Kinetic Energy	2044.54190436	Eh
Virial Ratio	2.00299061
Dispersion correction	-0.029907334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.62577	-2.73329	-1.10752
y	9.61780	-9.24873	0.36908
z	-18.37124	18.64076	0.26952
μ [Debye]			3.04535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65634168	Eh
Final Single Point Energy	-2050.68624902
Nuclear Repulsion	2969.2025844	Eh
Dispersion correction	-0.029907334	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License