Cypermethrin_zeta_CONF322_gas

Title:	Cypermethrin_zeta_CONF322_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421206
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_CONF322_gas
Cl	-2.984604	3.752412	0.755980
Cl	-3.313281	6.354496	-0.449058
O	0.365059	1.012331	0.968637
O	-0.880871	0.310772	-0.751287
O	2.030935	-4.421433	-0.811860
N	1.117445	-0.252514	3.941987
C	0.295187	2.969480	-1.995421
C	-1.155712	3.115096	-1.671639
C	-0.217715	2.608277	-0.608367
C	0.725966	1.893110	-2.961129
C	1.151001	4.212026	-2.057704
C	-1.785460	4.447284	-1.537626
C	-0.311927	1.199299	-0.181656
C	-2.586781	4.801082	-0.541945
C	0.473115	-0.329499	1.410952
C	1.519159	-1.099533	0.637026
C	0.835665	-0.260513	2.828702
C	1.257876	-2.410828	0.274929
C	2.731045	-0.503111	0.315760
C	2.227079	-3.141085	-0.403417
C	3.678661	-1.234288	-0.382364
C	3.438532	-2.551067	-0.738120
C	1.189189	-5.234869	-0.101522
C	1.360769	-5.433931	1.262721
C	0.186336	-5.895591	-0.793242
C	0.510796	-6.298837	1.933307
C	-0.650902	-6.767290	-0.111657
C	-0.497062	-6.967458	1.251615
H	-1.802950	2.350495	-2.094999
H	0.060082	3.300105	0.178410
H	0.069001	1.026991	-2.954731
H	1.735919	1.547626	-2.733847
H	0.735763	2.294476	-3.975831
H	1.101697	4.664496	-3.050166
H	2.195314	3.966360	-1.860227
H	0.846318	4.967432	-1.332927
H	-1.609270	5.177877	-2.318715
H	-0.491735	-0.842321	1.335343
H	0.300160	-2.857357	0.512466
H	2.937799	0.517994	0.607278
H	4.625561	-0.779339	-0.640384
H	4.180973	-3.126797	-1.274574
H	2.151490	-4.920931	1.796043
H	0.070174	-5.728304	-1.856099
H	0.642805	-6.454028	2.996006
H	-1.432283	-7.285669	-0.651817
H	-1.155364	-7.643115	1.780720

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	1.715395
Cl2	C14	1.717418
O3	C15	1.416978
O3	C13	1.347754
O4	C13	1.199023
O5	C23	1.369231
O5	C20	1.358157
N6	C17	1.148420
C7	C9	1.522319
C7	C8	1.493702
C7	C10	1.508885
C7	C11	1.510039
C8	C9	1.505739
C8	C12	1.479617
C8	H29	1.087550
C9	H30	1.083889
C9	C13	1.475187
C10	H33	1.091243
C10	H32	1.091339
C10	H31	1.087109
C11	H35	1.090843
C11	H34	1.091852
C11	H36	1.090308
C12	H37	1.083932
C12	C14	1.326148
C15	H38	1.095280
C15	C17	1.464997
C15	C16	1.511993
C16	C18	1.385236
C16	C19	1.388380
C18	C20	1.390246
C18	H39	1.083066
C19	H40	1.081844
C19	C21	1.385631
C20	C22	1.388440
C21	H41	1.081745
C21	C22	1.384966
C22	H42	1.081881
C23	C24	1.389325
C23	C25	1.385909
C24	C26	1.385714
C24	H43	1.082978
C25	C27	1.387582
C25	H44	1.082194
C26	H45	1.082054
C26	C28	1.388357
C27	H46	1.082149
C27	C28	1.386450
C28	H47	1.081585

Total SCF energy

	Value	Units
Total Energy	-2050.65917728	Eh
Nuclear Repulsion	2730.20247793	Eh
Electronic Energy	-4780.86165521	Eh
One Electron Energy	-8235.80963808	Eh
Two Electron Energy	3454.94798287	Eh
Potential Energy	-4095.19520203	Eh
Kinetic Energy	2044.53602475	Eh
Virial Ratio	2.00299489
Dispersion correction	-0.024577727	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.53964	-22.15198	0.38766
y	-23.57645	23.56901	-0.00743
z	-14.64176	13.10496	-1.53680
μ [Debye]			4.02864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65917728	Eh
Final Single Point Energy	-2050.68375501
Nuclear Repulsion	2730.20247793	Eh
Dispersion correction	-0.024577727	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License