Cypermethrin_zeta_CONF71_gas

Title:	Cypermethrin_zeta_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458024
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_CONF71_gas
Cl	-1.878645	5.493510	1.661556
Cl	-3.083390	6.487886	-0.762626
O	1.512128	0.825110	-1.542831
O	1.516708	1.773542	0.483169
O	-0.075478	-3.717618	-0.081935
N	3.715120	-0.801850	-3.404241
C	-1.597025	1.558602	-0.221598
C	-1.132448	2.981242	-0.062572
C	-0.370584	2.049688	-0.968281
C	-1.447687	0.633002	0.961647
C	-2.812180	1.252546	-1.062805
C	-1.869906	4.109864	-0.646695
C	0.969356	1.576550	-0.564217
C	-2.224541	5.211499	0.003374
C	2.677812	0.098332	-1.182128
C	2.349688	-1.048144	-0.253260
C	3.244170	-0.395552	-2.438909
C	1.312441	-1.909124	-0.580797
C	3.071922	-1.230663	0.915439
C	0.987823	-2.951446	0.275288
C	2.749075	-2.284969	1.755115
C	1.708509	-3.146410	1.449047
C	-0.186263	-4.990449	0.411086
C	-1.302431	-5.308062	1.167508
C	0.772058	-5.951673	0.118463
C	-1.464045	-6.606278	1.630347
C	0.603271	-7.242587	0.593140
C	-0.512444	-7.574526	1.349634
H	-0.642602	3.190187	0.881744
H	-0.502541	2.167071	-2.038728
H	-0.608598	0.892067	1.603388
H	-1.311271	-0.399406	0.633428
H	-2.352007	0.670384	1.570988
H	-3.725037	1.398592	-0.483337
H	-2.789718	0.212822	-1.392377
H	-2.884755	1.874108	-1.954387
H	-2.151291	4.055210	-1.691194
H	3.418180	0.754200	-0.712203
H	0.745869	-1.781181	-1.495276
H	3.868673	-0.547414	1.178136
H	3.303129	-2.430407	2.672722
H	1.458225	-3.953891	2.124112
H	-2.038887	-4.545123	1.383035
H	1.636746	-5.693471	-0.479775
H	-2.337220	-6.857560	2.217656
H	1.346194	-7.994771	0.363448
H	-0.641068	-8.585008	1.712902

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	1.717190
Cl2	C14	1.718587
O3	C15	1.420258
O3	C13	1.347942
O4	C13	1.198089
O5	C23	1.369468
O5	C20	1.358395
N6	C17	1.148363
C7	C9	1.517517
C7	C11	1.509272
C7	C8	1.505000
C7	C10	1.509671
C8	C9	1.506167
C8	H29	1.084131
C8	C12	1.469296
C9	C13	1.477351
C9	H30	1.084919
C10	H32	1.091881
C10	H31	1.087666
C10	H33	1.091095
C11	H34	1.091064
C11	H36	1.089277
C11	H35	1.090939
C12	H37	1.083117
C12	C14	1.327387
C15	H38	1.095051
C15	C17	1.464302
C15	C16	1.511578
C16	C18	1.387245
C16	C19	1.385927
C18	H39	1.083349
C18	C20	1.387333
C19	H40	1.081966
C19	C21	1.385946
C20	C22	1.391082
C21	C22	1.385112
C21	H41	1.081726
C22	H42	1.081841
C23	C25	1.388510
C23	C24	1.385238
C24	H43	1.082079
C24	C26	1.387697
C25	H44	1.082701
C25	C27	1.385737
C26	H45	1.081901
C26	C28	1.386307
C27	H46	1.081884
C27	C28	1.388267
C28	H47	1.081472

Total SCF energy

	Value	Units
Total Energy	-2050.66011255	Eh
Nuclear Repulsion	2708.57909966	Eh
Electronic Energy	-4759.23921220	Eh
One Electron Energy	-8192.35274513	Eh
Two Electron Energy	3433.11353293	Eh
Potential Energy	-4095.19904635	Eh
Kinetic Energy	2044.53893380	Eh
Virial Ratio	2.00299392
Dispersion correction	-0.024587485	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.50243	-2.30762	-0.80519
y	-41.73357	40.61983	-1.11373
z	4.33374	-3.26343	1.07031
μ [Debye]			4.42762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66011255	Eh
Final Single Point Energy	-2050.68470003
Nuclear Repulsion	2708.57909966	Eh
Dispersion correction	-0.024587485	Eh

Report data

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