Cypermethrin_zeta_CONF348_gas

Title:	Cypermethrin_zeta_CONF348_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457986
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_CONF348_gas
Cl	-1.432920	3.813587	-2.657358
Cl	-3.588636	5.462241	-1.675531
O	0.596676	0.400953	-1.005802
O	1.918200	2.126309	-0.470763
O	1.499256	-3.607157	2.294242
N	0.948301	-2.092677	-3.157983
C	-0.484105	2.743885	1.457522
C	-0.493510	3.684551	0.298118
C	-0.419945	2.202742	0.036288
C	0.728724	2.702661	2.354489
C	-1.777301	2.468796	2.186455
C	-1.709906	4.442834	-0.068269
C	0.828750	1.622180	-0.491486
C	-2.179525	4.554345	-1.303415
C	1.744737	-0.351789	-1.380659
C	2.347698	-1.038966	-0.179819
C	1.283212	-1.318912	-2.378443
C	1.617071	-2.029473	0.468666
C	3.588534	-0.648888	0.294745
C	2.149036	-2.645034	1.591250
C	4.107779	-1.269512	1.423567
C	3.400031	-2.264459	2.070480
C	0.441878	-4.264372	1.720342
C	-0.808735	-4.133810	2.301010
C	0.629459	-5.073242	0.607800
C	-1.883597	-4.827995	1.763584
C	-0.453522	-5.752590	0.073887
C	-1.711372	-5.633229	0.648415
H	0.440480	4.214410	0.125811
H	-1.324815	1.717511	-0.310544
H	0.866787	1.706192	2.776993
H	0.590419	3.396585	3.185153
H	1.646958	2.978851	1.843005
H	-2.644935	2.492197	1.526761
H	-1.938993	3.205773	2.975548
H	-1.746353	1.485274	2.656578
H	-2.243330	4.967080	0.716129
H	2.491394	0.291543	-1.856115
H	0.643868	-2.318624	0.090942
H	4.141220	0.137089	-0.201760
H	5.077104	-0.974588	1.802360
H	3.803493	-2.753997	2.947121
H	-0.932998	-3.499918	3.169118
H	1.611654	-5.169084	0.162759
H	-2.860887	-4.731754	2.217446
H	-0.311082	-6.379836	-0.795748
H	-2.552342	-6.167878	0.228306

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	1.714440
Cl2	C14	1.717073
O3	C15	1.423089
O3	C13	1.345279
O4	C13	1.200615
O5	C20	1.357237
O5	C23	1.370891
N6	C17	1.148286
C7	C9	1.522123
C7	C8	1.493037
C7	C11	1.509759
C7	C10	1.509041
C8	C9	1.506561
C8	C12	1.479477
C8	H29	1.087556
C9	H30	1.083758
C9	C13	1.474733
C10	H32	1.091174
C10	H33	1.086761
C10	H31	1.091110
C11	H35	1.091763
C11	H34	1.090198
C11	H36	1.090545
C12	C14	1.326108
C12	H37	1.083815
C15	C16	1.509235
C15	H38	1.094272
C15	C17	1.464208
C16	C19	1.384574
C16	C18	1.391205
C18	H39	1.083239
C18	C20	1.386397
C19	H40	1.081545
C19	C21	1.388895
C20	C22	1.392655
C21	C22	1.381783
C21	H41	1.081691
C22	H42	1.082094
C23	C24	1.385011
C23	C25	1.388239
C24	H43	1.082068
C24	C26	1.387821
C25	H44	1.082568
C25	C27	1.385433
C26	H45	1.081827
C26	C28	1.386241
C27	H46	1.081662
C27	C28	1.387990
C28	H47	1.081467

Total SCF energy

	Value	Units
Total Energy	-2050.66004579	Eh
Nuclear Repulsion	2773.49582614	Eh
Electronic Energy	-4824.15587192	Eh
One Electron Energy	-8322.56677277	Eh
Two Electron Energy	3498.41090084	Eh
Potential Energy	-4095.20898007	Eh
Kinetic Energy	2044.54893428	Eh
Virial Ratio	2.00298898
Dispersion correction	-0.024810218	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96405	-10.06266	-0.09861
y	-20.27146	20.57722	0.30576
z	27.60436	-25.95618	1.64817
μ [Debye]			4.26817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66004579	Eh
Final Single Point Energy	-2050.684856
Nuclear Repulsion	2773.49582614	Eh
Dispersion correction	-0.024810218	Eh

Report data

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