Cypermethrin_beta_CONF32_gas

Title:	Cypermethrin_beta_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457102
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_beta_CONF32_gas
Cl	-4.000512	-0.070038	1.277888
Cl	-4.681472	0.280429	-1.502087
O	1.965779	-1.731789	-0.283317
O	0.882685	-1.649157	1.681193
O	2.057546	3.455055	0.337949
N	5.016146	-3.027060	-0.348408
C	-1.262536	-3.315745	0.099383
C	-1.674949	-1.877246	0.198072
C	-0.293556	-2.228694	-0.319638
C	-1.060050	-4.078211	1.385959
C	-1.806806	-4.175729	-1.016968
C	-2.638526	-1.255745	-0.718783
C	0.876246	-1.847540	0.497047
C	-3.640243	-0.464907	-0.353335
C	3.181499	-1.292949	0.320575
C	3.485093	0.116556	-0.130907
C	4.209675	-2.261310	-0.062380
C	2.648259	1.123876	0.338308
C	4.522065	0.416873	-1.000788
C	2.835607	2.428463	-0.093107
C	4.719969	1.732663	-1.396884
C	3.877889	2.738082	-0.958953
C	0.714511	3.264850	0.518977
C	0.133109	3.846041	1.634784
C	-0.061355	2.571163	-0.401765
C	-1.235515	3.733002	1.827821
C	-1.426225	2.456896	-0.190114
C	-2.019793	3.035133	0.922736
H	-1.680187	-1.481361	1.207272
H	-0.135685	-2.142280	-1.388906
H	-0.324033	-4.873101	1.253051
H	-2.000695	-4.545797	1.681158
H	-0.730949	-3.448212	2.208048
H	-1.161188	-5.040810	-1.174315
H	-1.880694	-3.650688	-1.968848
H	-2.802195	-4.543848	-0.763895
H	-2.524459	-1.430223	-1.781705
H	3.088330	-1.320609	1.410700
H	1.855404	0.895441	1.040884
H	5.178991	-0.359798	-1.369211
H	5.531765	1.972367	-2.070197
H	4.020006	3.762219	-1.277529
H	0.751373	4.386101	2.339433
H	0.391587	2.129621	-1.280169
H	-1.687689	4.189071	2.698466
H	-2.031937	1.923156	-0.910030
H	-3.084939	2.940760	1.080249

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	1.716567
Cl2	C14	1.720266
O3	C15	1.426619
O3	C13	1.345157
O4	C13	1.200666
O5	C20	1.358337
O5	C23	1.368463
N6	C17	1.148295
C7	C10	1.509183
C7	C8	1.499701
C7	C11	1.510643
C7	C9	1.515315
C8	H29	1.084083
C8	C9	1.516505
C8	C12	1.468117
C9	H30	1.084308
C9	C13	1.476716
C10	H33	1.086755
C10	H31	1.091437
C10	H32	1.091143
C11	H34	1.090846
C11	H35	1.089588
C11	H36	1.091035
C12	H37	1.083170
C12	C14	1.327559
C15	C17	1.463394
C15	H38	1.094449
C15	C16	1.510864
C16	C18	1.391096
C16	C19	1.386432
C18	C20	1.386782
C18	H39	1.083704
C19	H40	1.081899
C19	C21	1.388294
C20	C22	1.389930
C21	H41	1.081583
C21	C22	1.382660
C22	H42	1.081917
C23	C25	1.389581
C23	C24	1.385942
C24	H43	1.081871
C24	C26	1.386785
C25	H44	1.082455
C25	C27	1.385902
C26	C28	1.386107
C26	H45	1.081889
C27	C28	1.387486
C27	H46	1.081686
C28	H47	1.080857

Total SCF energy

	Value	Units
Total Energy	-2050.66160177	Eh
Nuclear Repulsion	2863.94870475	Eh
Electronic Energy	-4914.61030652	Eh
One Electron Energy	-8502.89811284	Eh
Two Electron Energy	3588.28780632	Eh
Potential Energy	-4095.18898663	Eh
Kinetic Energy	2044.52738486	Eh
Virial Ratio	2.00300031
Dispersion correction	-0.026925274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.08062	-12.98148	-0.90086
y	-10.70006	10.88154	0.18148
z	0.13961	-0.52069	-0.38108
μ [Debye]			2.52867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66160177	Eh
Final Single Point Energy	-2050.68852705
Nuclear Repulsion	2863.94870475	Eh
Dispersion correction	-0.026925274	Eh

Report data

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