Cypermethrin_zeta_CONF19_gas

Title:	Cypermethrin_zeta_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421248
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_CONF19_gas
Cl	-2.562454	-0.209877	0.523648
Cl	-4.158432	1.109662	2.532866
O	1.590004	1.615821	-0.539022
O	2.625102	2.405303	1.277769
O	0.709536	-3.358373	0.619247
N	2.638596	0.410181	-3.435680
C	-0.468807	3.840989	-0.015919
C	-0.978239	2.495022	0.400383
C	0.358445	2.993163	0.929039
C	-0.069594	4.033316	-1.460030
C	-1.059541	5.092259	0.591624
C	-2.104606	2.320420	1.326248
C	1.638823	2.330957	0.601543
C	-2.837621	1.218744	1.437119
C	2.748511	0.863112	-0.863467
C	2.803635	-0.442693	-0.107612
C	2.670503	0.618626	-2.306373
C	1.691435	-1.276528	-0.112687
C	3.957152	-0.802208	0.568042
C	1.753659	-2.494821	0.547803
C	4.004061	-2.020596	1.231002
C	2.914013	-2.870016	1.218630
C	-0.256930	-3.369210	-0.348696
C	-1.578422	-3.383735	0.069287
C	0.059689	-3.425183	-1.700156
C	-2.591868	-3.455103	-0.875233
C	-0.962957	-3.483639	-2.633579
C	-2.289750	-3.498808	-2.227823
H	-0.901113	1.730884	-0.363546
H	0.365675	3.344305	1.954504
H	-0.920650	4.420827	-2.021959
H	0.249510	3.116224	-1.947640
H	0.739228	4.761087	-1.545894
H	-0.367967	5.927573	0.474683
H	-1.266196	4.998614	1.657272
H	-1.991896	5.359496	0.091733
H	-2.372688	3.144280	1.975700
H	3.655984	1.442714	-0.666516
H	0.786439	-0.976599	-0.626783
H	4.810632	-0.137457	0.584608
H	4.900085	-2.311340	1.762311
H	2.945980	-3.823072	1.729725
H	-1.805442	-3.344626	1.126379
H	1.092631	-3.422457	-2.024190
H	-3.622895	-3.469105	-0.547623
H	-0.716304	-3.522920	-3.686125
H	-3.082506	-3.548107	-2.961747

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	1.717878
Cl2	C14	1.719623
O3	C13	1.347105
O3	C15	1.419145
O4	C13	1.198147
O5	C20	1.356842
O5	C23	1.367877
N6	C17	1.148826
C7	C8	1.498151
C7	C10	1.510569
C7	C11	1.511209
C7	C9	1.515289
C8	C12	1.468474
C8	H29	1.083256
C8	C9	1.521297
C9	H30	1.083943
C9	C13	1.478221
C10	H31	1.090974
C10	H33	1.091429
C10	H32	1.086577
C11	H35	1.089533
C11	H34	1.090733
C11	H36	1.091143
C12	C14	1.327891
C12	H37	1.082775
C15	H38	1.094639
C15	C17	1.465550
C15	C16	1.509795
C16	C19	1.384327
C16	C18	1.390070
C18	C20	1.387212
C18	H39	1.083176
C19	H40	1.081941
C19	C21	1.387871
C20	C22	1.391834
C21	H41	1.081518
C21	C22	1.381981
C22	H42	1.081922
C23	C25	1.389181
C23	C24	1.386096
C24	H43	1.081902
C24	C26	1.387186
C25	H44	1.082578
C25	C27	1.385821
C26	H45	1.081915
C26	C28	1.386609
C27	C28	1.387533
C27	H46	1.081773
C28	H47	1.081451

Total SCF energy

	Value	Units
Total Energy	-2050.65862367	Eh
Nuclear Repulsion	2894.81632047	Eh
Electronic Energy	-4945.47494414	Eh
One Electron Energy	-8565.01169831	Eh
Two Electron Energy	3619.53675418	Eh
Potential Energy	-4095.19301213	Eh
Kinetic Energy	2044.53438846	Eh
Virial Ratio	2.00299542
Dispersion correction	-0.026769476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.71080	-12.06398	-0.35317
y	11.45105	-10.81056	0.64049
z	-9.99568	10.48382	0.48815
μ [Debye]			2.23511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65862367	Eh
Final Single Point Energy	-2050.68539314
Nuclear Repulsion	2894.81632047	Eh
Dispersion correction	-0.026769476	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License