Cypermethrin_zeta_CONF124_gas

Title:	Cypermethrin_zeta_CONF124_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421281
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_zeta_CONF124_gas
Cl	-3.577884	4.084391	-2.855319
Cl	-3.430603	6.473854	-1.245283
O	0.415713	0.871639	1.326084
O	-0.886566	0.276227	-0.393637
O	1.777783	-4.535805	-0.770330
N	1.397290	-0.533260	4.156431
C	0.367400	2.982004	-1.491873
C	-1.097972	3.132904	-1.195642
C	-0.183991	2.555108	-0.144058
C	0.785199	1.947459	-2.508407
C	1.254788	4.203112	-1.486561
C	-1.711410	4.448105	-0.955770
C	-0.291070	1.125302	0.206161
C	-2.764611	4.930951	-1.602632
C	0.523835	-0.491542	1.694483
C	1.480590	-1.252360	0.804556
C	1.010165	-0.493270	3.076054
C	1.162154	-2.544665	0.426172
C	2.674378	-0.670356	0.395729
C	2.053285	-3.271173	-0.354636
C	3.540224	-1.394840	-0.406423
C	3.241620	-2.696236	-0.778589
C	1.224719	-5.423759	0.111044
C	1.642290	-5.503127	1.434028
C	0.256444	-6.288216	-0.376860
C	1.074486	-6.452960	2.268205
C	-0.294774	-7.240513	0.466938
C	0.105563	-7.324148	1.791983
H	-1.734841	2.406846	-1.688600
H	0.087594	3.198510	0.685814
H	1.776534	1.553649	-2.276849
H	0.835131	2.407284	-3.496243
H	0.099370	1.106163	-2.570551
H	2.295346	3.914771	-1.331373
H	0.994825	4.917701	-0.706746
H	1.191274	4.723668	-2.443171
H	-1.284210	5.082019	-0.188524
H	-0.457510	-0.977805	1.679737
H	0.221303	-2.986280	0.732146
H	2.930271	0.335856	0.700241
H	4.470490	-0.949167	-0.731963
H	3.922009	-3.269907	-1.393554
H	2.405386	-4.835331	1.812943
H	-0.055109	-6.213489	-1.410318
H	1.400040	-6.513113	3.298156
H	-1.048798	-7.915476	0.084358
H	-0.331658	-8.063951	2.448456

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	1.716771
Cl2	C14	1.718078
O3	C15	1.416217
O3	C13	1.348375
O4	C13	1.198041
O5	C23	1.367904
O5	C20	1.359411
N6	C17	1.148338
C7	C10	1.509364
C7	C8	1.502611
C7	C9	1.517523
C7	C11	1.509500
C8	C12	1.470918
C8	C9	1.508323
C8	H29	1.084329
C9	C13	1.475962
C9	H30	1.084625
C10	H32	1.090758
C10	H31	1.091536
C10	H33	1.087199
C11	H34	1.090864
C11	H36	1.090924
C11	H35	1.089188
C12	H37	1.083057
C12	C14	1.326953
C15	H38	1.095311
C15	C16	1.512017
C15	C17	1.464670
C16	C19	1.389604
C16	C18	1.383701
C18	C20	1.389816
C18	H39	1.083441
C19	H40	1.081976
C19	C21	1.384924
C20	C22	1.386517
C21	C22	1.386111
C21	H41	1.081663
C22	H42	1.081762
C23	C24	1.389587
C23	C25	1.386684
C24	H43	1.082517
C24	C26	1.385798
C25	C27	1.386617
C25	H44	1.081982
C26	H45	1.081852
C26	C28	1.387288
C27	H46	1.081894
C27	C28	1.386726
C28	H47	1.081401

Total SCF energy

	Value	Units
Total Energy	-2050.66006066	Eh
Nuclear Repulsion	2682.95695610	Eh
Electronic Energy	-4733.61701677	Eh
One Electron Energy	-8141.05546728	Eh
Two Electron Energy	3407.43845052	Eh
Potential Energy	-4095.21070848	Eh
Kinetic Energy	2044.55064781	Eh
Virial Ratio	2.00298814
Dispersion correction	-0.023927291	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.95798	-25.34275	0.61522
y	-25.24646	25.23328	-0.01318
z	1.88686	-2.72762	-0.84076
μ [Debye]			2.64829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66006066	Eh
Final Single Point Energy	-2050.68398795
Nuclear Repulsion	2682.9569561	Eh
Dispersion correction	-0.023927291	Eh

Report data

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