Cypermethrin_CONF216_gas

Title:	Cypermethrin_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456659
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_CONF216_gas
Cl	-1.418127	0.011761	1.469331
Cl	-3.831097	-1.167620	2.544703
O	1.668988	-1.626317	-0.648360
O	0.367784	-0.723834	-2.229693
O	0.405359	3.781261	-0.090928
N	4.934036	-1.526079	-0.125207
C	-0.424323	-3.862866	-0.414088
C	-0.649881	-2.798309	0.604269
C	-0.545706	-2.418275	-0.863065
C	0.897535	-4.592093	-0.436897
C	-1.587121	-4.742927	-0.811312
C	-1.938337	-2.602442	1.302192
C	0.519209	-1.515029	-1.340266
C	-2.348464	-1.410244	1.716377
C	2.601188	-0.555277	-0.785061
C	2.179769	0.582398	0.111561
C	3.903251	-1.109197	-0.411888
C	1.547379	1.680821	-0.453405
C	2.319716	0.474488	1.488858
C	1.025844	2.669058	0.373726
C	1.815274	1.476216	2.300810
C	1.158629	2.565057	1.752970
C	-0.179825	3.798313	-1.328509
C	0.085011	4.891792	-2.138295
C	-1.053157	2.801653	-1.745019
C	-0.534016	4.991220	-3.374977
C	-1.652829	2.906898	-2.990058
C	-1.399993	3.998880	-3.807836
H	0.222073	-2.531831	1.194605
H	-1.484166	-2.182578	-1.351313
H	1.150887	-4.901692	-1.451940
H	0.825298	-5.494574	0.172209
H	1.723907	-4.002369	-0.050318
H	-1.693212	-5.576569	-0.114462
H	-1.425148	-5.162651	-1.804754
H	-2.535264	-4.205134	-0.835123
H	-2.573360	-3.456300	1.505019
H	2.661012	-0.223336	-1.825739
H	1.444794	1.749318	-1.528288
H	2.819558	-0.379888	1.927174
H	1.921475	1.404090	3.374624
H	0.751878	3.343235	2.385123
H	0.766225	5.658731	-1.794027
H	-1.262646	1.948731	-1.111970
H	-0.330468	5.847094	-4.004758
H	-2.326088	2.126586	-3.318332
H	-1.876185	4.075216	-4.775878

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	1.717165
Cl2	C14	1.715573
O3	C15	1.426468
O3	C13	1.346518
O4	C13	1.200000
O5	C20	1.355692
O5	C23	1.369065
N6	C17	1.148257
C7	C8	1.490372
C7	C9	1.517616
C7	C11	1.511421
C7	C10	1.509835
C8	H29	1.086191
C8	C12	1.478370
C8	C9	1.519325
C9	H30	1.083811
C9	C13	1.475675
C10	H33	1.086328
C10	H32	1.091192
C10	H31	1.091032
C11	H36	1.090304
C11	H35	1.090564
C11	H34	1.091702
C12	C14	1.327060
C12	H37	1.083267
C15	H38	1.093972
C15	C17	1.463371
C15	C16	1.508585
C16	C18	1.387673
C16	C19	1.388588
C18	C20	1.390236
C18	H39	1.081938
C19	C21	1.384625
C19	H40	1.082553
C20	C22	1.389519
C21	H41	1.081461
C21	C22	1.384517
C22	H42	1.081954
C23	C25	1.389072
C23	C24	1.386213
C24	C26	1.386529
C24	H43	1.082021
C25	C27	1.385931
C25	H44	1.082641
C26	C28	1.386370
C26	H45	1.081932
C27	C28	1.387484
C27	H46	1.081632
C28	H47	1.081523

Total SCF energy

	Value	Units
Total Energy	-2050.65597914	Eh
Nuclear Repulsion	2930.55983199	Eh
Electronic Energy	-4981.21581113	Eh
One Electron Energy	-8636.50060518	Eh
Two Electron Energy	3655.28479405	Eh
Potential Energy	-4095.19625624	Eh
Kinetic Energy	2044.54027710	Eh
Virial Ratio	2.00299124
Dispersion correction	-0.028707131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.33751	-7.54224	-1.20473
y	-10.94905	10.38063	-0.56842
z	-15.98326	15.93303	-0.05023
μ [Debye]			3.38832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65597914	Eh
Final Single Point Energy	-2050.68468627
Nuclear Repulsion	2930.55983199	Eh
Dispersion correction	-0.028707131	Eh

Report data

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