Cypermethrin_CONF203_gas

Title:	Cypermethrin_CONF203_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456653
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_CONF203_gas
Cl	-1.351039	0.043281	1.106740
Cl	-4.091729	-0.869792	1.249836
O	2.052724	-2.124050	-0.093990
O	1.293443	-1.905729	-2.188502
O	0.838515	3.049694	-1.563408
N	5.102217	-1.693161	1.121535
C	-0.111372	-4.245752	0.352314
C	-0.600575	-2.895510	0.753884
C	-0.024508	-3.106604	-0.642926
C	1.113151	-4.804139	1.037825
C	-1.116634	-5.316302	-0.007297
C	-2.023241	-2.537593	0.899027
C	1.159410	-2.340451	-1.078542
C	-2.437060	-1.287073	1.065311
C	3.006504	-1.087094	-0.314633
C	2.401053	0.236887	0.082406
C	4.174545	-1.433722	0.495941
C	1.908929	1.077697	-0.903842
C	2.236519	0.557554	1.425070
C	1.255253	2.251403	-0.547743
C	1.582887	1.727878	1.767589
C	1.087039	2.579798	0.791823
C	-0.259769	3.848110	-1.386884
C	-1.481637	3.313529	-0.998996
C	-0.131074	5.201351	-1.654806
C	-2.578320	4.150880	-0.874306
C	-1.239851	6.026936	-1.535907
C	-2.463320	5.508375	-1.140463
H	0.063579	-2.355352	1.420459
H	-0.752755	-3.159080	-1.443667
H	1.663921	-5.466072	0.368050
H	0.806120	-5.393090	1.903505
H	1.798247	-4.038010	1.389357
H	-1.492493	-5.808463	0.891614
H	-0.649956	-6.079454	-0.630998
H	-1.972470	-4.928825	-0.560266
H	-2.777014	-3.314901	0.874259
H	3.319369	-1.066726	-1.362498
H	2.013603	0.825767	-1.951384
H	2.620393	-0.094862	2.198908
H	1.457829	1.988141	2.809904
H	0.583578	3.494274	1.076308
H	-1.578118	2.253465	-0.802552
H	0.828049	5.598015	-1.960603
H	-3.530432	3.734701	-0.572893
H	-1.141534	7.083210	-1.748306
H	-3.324143	6.156140	-1.045231

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	1.717847
Cl2	C14	1.716421
O3	C15	1.426064
O3	C13	1.346916
O4	C13	1.199566
O5	C20	1.357393
O5	C23	1.369254
N6	C17	1.148587
C7	C8	1.491218
C7	C9	1.515159
C7	C11	1.511936
C7	C10	1.510357
C8	H29	1.084985
C8	C12	1.474161
C8	C9	1.525612
C9	H30	1.083644
C9	C13	1.475945
C10	H31	1.090918
C10	H33	1.086225
C10	H32	1.091116
C11	H36	1.090123
C11	H35	1.090501
C11	H34	1.091574
C12	C14	1.327666
C12	H37	1.083049
C15	H38	1.093764
C15	C17	1.463387
C15	C16	1.509018
C16	C19	1.390196
C16	C18	1.386302
C18	C20	1.389851
C18	H39	1.082483
C19	H40	1.082511
C19	C21	1.383551
C20	C22	1.389452
C21	H41	1.081571
C21	C22	1.386994
C22	H42	1.081976
C23	C25	1.385498
C23	C24	1.388955
C24	H43	1.082421
C24	C26	1.385431
C25	C27	1.387485
C25	H44	1.082022
C26	H45	1.081930
C26	C28	1.388113
C27	H46	1.081894
C27	C28	1.386419
C28	H47	1.081520

Total SCF energy

	Value	Units
Total Energy	-2050.65642098	Eh
Nuclear Repulsion	2898.33918929	Eh
Electronic Energy	-4948.99561027	Eh
One Electron Energy	-8571.88664731	Eh
Two Electron Energy	3622.89103704	Eh
Potential Energy	-4095.19236193	Eh
Kinetic Energy	2044.53594095	Eh
Virial Ratio	2.00299358
Dispersion correction	-0.027918447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.13287	-6.63948	-1.50662
y	-9.19115	9.04709	-0.14405
z	-2.76207	3.08042	0.31835
μ [Debye]			3.93116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65642098	Eh
Final Single Point Energy	-2050.68433942
Nuclear Repulsion	2898.33918929	Eh
Dispersion correction	-0.027918447	Eh

Report data

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