Cypermethrin_beta_CONF111_gas

Title:	Cypermethrin_beta_CONF111_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457016
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_CONF111_gas
Cl	-2.237031	-4.673415	2.968601
Cl	-4.632927	-3.085525	3.202002
O	0.631230	-0.544708	-1.132215
O	1.155202	-2.455039	-0.079632
O	1.930000	4.369038	0.594212
N	2.363065	0.709499	-3.669532
C	-1.785592	-3.091270	-1.127456
C	-1.708248	-3.000352	0.370290
C	-1.136504	-1.886413	-0.473063
C	-0.943895	-4.141741	-1.809070
C	-3.097596	-2.834905	-1.830181
C	-2.896937	-2.757073	1.196826
C	0.329686	-1.698282	-0.510873
C	-3.205690	-3.419853	2.304887
C	2.009237	-0.197600	-1.243942
C	2.382699	0.818561	-0.195767
C	2.195327	0.314457	-2.603998
C	1.974906	2.140257	-0.338851
C	3.085149	0.411883	0.927633
C	2.293371	3.063206	0.646476
C	3.388423	1.343447	1.911685
C	3.002132	2.663273	1.776540
C	1.506691	4.905466	-0.594621
C	2.381939	5.034692	-1.664250
C	0.198526	5.349812	-0.689332
C	1.932760	5.611545	-2.841264
C	-0.236656	5.935173	-1.869909
C	0.624612	6.063198	-2.948526
H	-0.959521	-3.643422	0.818252
H	-1.705733	-0.965940	-0.541944
H	-0.022537	-4.362388	-1.274903
H	-0.682490	-3.832564	-2.822858
H	-1.510896	-5.070915	-1.883730
H	-2.920796	-2.565671	-2.872408
H	-3.673346	-2.026028	-1.381989
H	-3.720575	-3.730635	-1.817594
H	-3.591136	-1.985248	0.888028
H	2.634777	-1.087856	-1.133501
H	1.423200	2.444635	-1.219874
H	3.387271	-0.621197	1.039022
H	3.938834	1.037468	2.791128
H	3.244133	3.393729	2.537204
H	3.402707	4.684584	-1.577969
H	-0.467204	5.241149	0.156717
H	2.610770	5.707870	-3.678578
H	-1.257416	6.285474	-1.945913
H	0.279841	6.513593	-3.869355

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	1.717625
Cl2	C14	1.718603
O3	C13	1.344518
O3	C15	1.425437
O4	C13	1.200053
O5	C20	1.356454
O5	C23	1.371229
N6	C17	1.148720
C7	C11	1.510265
C7	C8	1.502495
C7	C10	1.508821
C7	C9	1.516979
C8	H29	1.083882
C8	C12	1.468104
C8	C9	1.509634
C9	C13	1.478694
C9	H30	1.084452
C10	H32	1.091645
C10	H31	1.087621
C10	H33	1.091068
C11	H35	1.089333
C11	H34	1.090863
C11	H36	1.091143
C12	H37	1.083043
C12	C14	1.327556
C15	C16	1.506893
C15	C17	1.465123
C15	H38	1.093642
C16	C18	1.390557
C16	C19	1.385948
C18	H39	1.083156
C18	C20	1.387128
C19	H40	1.082100
C19	C21	1.388577
C20	C22	1.392599
C21	H41	1.081663
C21	C22	1.381820
C22	H42	1.082007
C23	C24	1.388115
C23	C25	1.384814
C24	H43	1.082584
C24	C26	1.385598
C25	H44	1.082037
C25	C27	1.387729
C26	C28	1.388073
C26	H45	1.081698
C27	H46	1.081868
C27	C28	1.386213
C28	H47	1.081503

Total SCF energy

	Value	Units
Total Energy	-2050.66187359	Eh
Nuclear Repulsion	2688.90559605	Eh
Electronic Energy	-4739.56746963	Eh
One Electron Energy	-8153.24268334	Eh
Two Electron Energy	3413.67521370	Eh
Potential Energy	-4095.19344996	Eh
Kinetic Energy	2044.53157637	Eh
Virial Ratio	2.00299839
Dispersion correction	-0.022955254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.78003	-10.28544	-0.50541
y	15.15571	-14.86903	0.28668
z	-25.00724	25.06870	0.06146
μ [Debye]			1.48516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66187359	Eh
Final Single Point Energy	-2050.68482884
Nuclear Repulsion	2688.90559605	Eh
Dispersion correction	-0.022955254	Eh

Report data

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