Cypermethrin_zeta_CONF80_gas

Title:	Cypermethrin_zeta_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458029
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_CONF80_gas
Cl	-0.906910	6.184652	-1.295552
Cl	-3.676270	5.721733	-1.960446
O	0.297225	-0.068557	-0.920067
O	1.525796	1.728449	-0.401576
O	1.699779	-4.155088	2.231521
N	0.730303	-2.527889	-3.087508
C	-1.054680	2.543424	1.194149
C	-0.991901	3.279345	-0.111490
C	-0.848661	1.769590	-0.092876
C	0.079321	2.740676	2.170263
C	-2.389408	2.349313	1.874433
C	-2.178962	3.880407	-0.732542
C	0.456751	1.186632	-0.465488
C	-2.236625	5.098257	-1.257573
C	1.479663	-0.754527	-1.320909
C	2.173278	-1.412638	-0.154051
C	1.044465	-1.743632	-2.309696
C	1.573622	-2.497292	0.476889
C	3.388602	-0.918083	0.291167
C	2.216006	-3.103782	1.546374
C	4.015065	-1.526275	1.370019
C	3.440223	-2.616767	1.994637
C	0.777051	-4.981032	1.647570
C	-0.398894	-5.223216	2.339319
C	1.028318	-5.607367	0.433713
C	-1.330476	-6.105738	1.812543
C	0.083808	-6.477058	-0.087501
C	-1.096109	-6.730841	0.597616
H	-0.061842	3.809554	-0.281922
H	-1.704538	1.192776	-0.425111
H	0.212412	1.854110	2.792599
H	-0.154126	3.576704	2.831102
H	1.027634	2.955671	1.685469
H	-3.197712	2.121357	1.180788
H	-2.670170	3.248880	2.424125
H	-2.333603	1.526220	2.587975
H	-3.089320	3.295303	-0.773613
H	2.170825	-0.065703	-1.816194
H	0.620300	-2.872971	0.124863
H	3.839114	-0.061883	-0.192318
H	4.964796	-1.148707	1.724127
H	3.928978	-3.100420	2.830165
H	-0.573720	-4.729396	3.286174
H	1.951019	-5.419624	-0.100585
H	-2.246716	-6.298292	2.354825
H	0.276565	-6.961787	-1.035168
H	-1.826840	-7.413825	0.186334

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	1.717509
Cl2	C14	1.719107
O3	C15	1.424566
O3	C13	1.344466
O4	C13	1.200211
O5	C20	1.356894
O5	C23	1.369164
N6	C17	1.148368
C7	C11	1.510617
C7	C8	1.500071
C7	C10	1.509194
C7	C9	1.515815
C8	H29	1.084056
C8	C12	1.468365
C8	C9	1.516649
C9	H30	1.084260
C9	C13	1.477424
C10	H31	1.091336
C10	H32	1.090939
C10	H33	1.086529
C11	H35	1.090967
C11	H34	1.089249
C11	H36	1.090751
C12	C14	1.327457
C12	H37	1.082952
C15	C17	1.464727
C15	H38	1.094299
C15	C16	1.508565
C16	C19	1.385574
C16	C18	1.390736
C18	C20	1.387186
C18	H39	1.083457
C19	H40	1.081572
C19	C21	1.387903
C20	C22	1.391701
C21	H41	1.081637
C21	C22	1.381942
C22	H42	1.082085
C23	C25	1.388841
C23	C24	1.385647
C24	C26	1.387149
C24	H43	1.082108
C25	H44	1.082635
C25	C27	1.385686
C26	H45	1.081962
C26	C28	1.386265
C27	C28	1.387802
C27	H46	1.081753
C28	H47	1.081475

Total SCF energy

	Value	Units
Total Energy	-2050.66229703	Eh
Nuclear Repulsion	2691.46049790	Eh
Electronic Energy	-4742.12279493	Eh
One Electron Energy	-8158.31621555	Eh
Two Electron Energy	3416.19342062	Eh
Potential Energy	-4095.19578006	Eh
Kinetic Energy	2044.53348303	Eh
Virial Ratio	2.00299766
Dispersion correction	-0.023195033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.68277	-6.83639	-0.15362
y	-29.98088	29.86090	-0.11998
z	22.18208	-20.81925	1.36283
μ [Debye]			3.49929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66229703	Eh
Final Single Point Energy	-2050.68549206
Nuclear Repulsion	2691.4604979	Eh
Dispersion correction	-0.023195033	Eh

Report data

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