Cypermethrin_zeta_CONF45_gas

Title:	Cypermethrin_zeta_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458004
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_zeta_CONF45_gas
Cl	-4.211968	3.173193	0.801703
Cl	-3.606532	5.825886	-0.153755
O	1.851853	1.282207	0.130374
O	-0.022355	0.154412	0.604799
O	1.969780	-4.455438	0.012796
N	4.830065	1.552219	1.530458
C	-1.054195	1.664802	-1.948808
C	-1.584920	2.331495	-0.713687
C	-0.098837	2.063370	-0.840886
C	-1.406992	0.214444	-2.174424
C	-0.932999	2.446047	-3.235493
C	-2.055186	3.723178	-0.712748
C	0.529941	1.057675	0.039033
C	-3.144834	4.171137	-0.100981
C	2.609380	0.337812	0.881004
C	2.881265	-0.909466	0.076123
C	3.850256	1.029026	1.238371
C	2.288202	-2.103179	0.456761
C	3.682804	-0.845997	-1.056918
C	2.491413	-3.244376	-0.310480
C	3.889271	-1.992706	-1.804794
C	3.293202	-3.189758	-1.442499
C	0.778910	-4.550485	0.678251
C	0.691891	-5.506016	1.679542
C	-0.324293	-3.775259	0.342912
C	-0.508750	-5.688939	2.347695
C	-1.514439	-3.960378	1.028805
C	-1.614785	-4.914980	2.030207
H	-2.101008	1.666111	-0.030981
H	0.533065	2.915687	-1.064231
H	-0.611496	-0.296987	-2.719604
H	-2.314214	0.151321	-2.776943
H	-1.584877	-0.328898	-1.250005
H	-1.890576	2.475833	-3.757270
H	-0.207560	1.970155	-3.896659
H	-0.605836	3.474228	-3.086088
H	-1.469658	4.460290	-1.248128
H	2.089452	0.078464	1.808767
H	1.660247	-2.135836	1.337720
H	4.151147	0.085494	-1.348398
H	4.517572	-1.956186	-2.684457
H	3.448026	-4.086541	-2.027651
H	1.560855	-6.102192	1.925033
H	-0.259701	-3.027766	-0.437351
H	-0.574447	-6.436796	3.126775
H	-2.370705	-3.350885	0.772783
H	-2.548304	-5.054139	2.558000

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	1.717412
Cl2	C14	1.718762
O3	C15	1.424491
O3	C13	1.343953
O4	C13	1.200419
O5	C23	1.367492
O5	C20	1.357674
N6	C17	1.148508
C7	C10	1.509605
C7	C8	1.500557
C7	C11	1.510162
C7	C9	1.516264
C8	C12	1.468990
C8	H29	1.084053
C8	C9	1.515425
C9	H30	1.084264
C9	C13	1.476835
C10	H31	1.091603
C10	H32	1.090901
C10	H33	1.086929
C11	H35	1.090814
C11	H36	1.089272
C11	H34	1.090913
C12	C14	1.327501
C12	H37	1.082963
C15	C16	1.509125
C15	C17	1.464671
C15	H38	1.094683
C16	C19	1.389343
C16	C18	1.386203
C18	H39	1.082351
C18	C20	1.390066
C19	H40	1.082581
C19	C21	1.384517
C20	C22	1.388278
C21	H41	1.081620
C21	C22	1.385456
C22	H42	1.081940
C23	C24	1.386793
C23	C25	1.389419
C24	H43	1.082031
C24	C26	1.386156
C25	H44	1.082464
C25	C27	1.386061
C26	H45	1.081930
C26	C28	1.386768
C27	H46	1.081767
C27	C28	1.387134
C28	H47	1.081383

Total SCF energy

	Value	Units
Total Energy	-2050.66143824	Eh
Nuclear Repulsion	2743.92652380	Eh
Electronic Energy	-4794.58796204	Eh
One Electron Energy	-8262.94334272	Eh
Two Electron Energy	3468.35538068	Eh
Potential Energy	-4095.19247628	Eh
Kinetic Energy	2044.53103804	Eh
Virial Ratio	2.00299844
Dispersion correction	-0.024285984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.70002	-12.49354	-0.79351
y	-27.27248	26.64359	-0.62889
z	-14.69395	13.50660	-1.18736
μ [Debye]			3.96633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66143824	Eh
Final Single Point Energy	-2050.68572422
Nuclear Repulsion	2743.9265238	Eh
Dispersion correction	-0.024285984	Eh

Report data

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