Cypermethrin_zeta_CONF29_gas

Title:	Cypermethrin_zeta_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457959
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_CONF29_gas
Cl	-3.227799	4.290716	1.186869
Cl	-3.791457	5.259006	-1.471954
O	1.747532	0.665315	-0.817296
O	0.758415	1.116729	1.147313
O	1.381788	-4.312160	0.097252
N	4.858244	1.716388	-1.325150
C	-1.769172	0.539587	-0.684783
C	-1.678976	1.984114	-0.284966
C	-0.475013	1.304954	-0.895076
C	-1.881634	-0.490814	0.412016
C	-2.516981	0.150777	-1.938031
C	-2.356585	3.048351	-1.036836
C	0.705754	1.044119	-0.048365
C	-3.030979	4.059448	-0.503294
C	2.965615	0.332565	-0.172009
C	3.224877	-1.160907	-0.228965
C	4.019188	1.107121	-0.831950
C	2.157770	-2.032575	-0.046096
C	4.509016	-1.659295	-0.395503
C	2.384047	-3.401858	-0.027254
C	4.719416	-3.030714	-0.380795
C	3.667287	-3.907103	-0.193451
C	0.254920	-4.024707	0.813151
C	-0.961027	-4.407654	0.265591
C	0.308315	-3.435723	2.070677
C	-2.128958	-4.205364	0.985640
C	-0.868071	-3.226972	2.772913
C	-2.089602	-3.610319	2.237550
H	-1.601865	2.148986	0.783538
H	-0.241888	1.536122	-1.928540
H	-1.456946	-1.447110	0.099897
H	-2.933483	-0.667435	0.641145
H	-1.392412	-0.191439	1.335765
H	-2.187313	-0.829896	-2.283721
H	-2.371473	0.848906	-2.761388
H	-3.588248	0.092215	-1.739914
H	-2.307158	3.022707	-2.118330
H	2.929267	0.648959	0.876538
H	1.149598	-1.661376	0.079402
H	5.347305	-0.992480	-0.547159
H	5.719728	-3.418622	-0.517201
H	3.826335	-4.977061	-0.182636
H	-0.983294	-4.871129	-0.712002
H	1.257907	-3.147228	2.502706
H	-3.075270	-4.510405	0.558904
H	-0.824869	-2.768346	3.751768
H	-3.002697	-3.448617	2.793959

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	1.717229
Cl2	C14	1.719177
O3	C13	1.349092
O3	C15	1.418042
O4	C13	1.199038
O5	C20	1.359660
O5	C23	1.365640
N6	C17	1.148245
C7	C8	1.501548
C7	C11	1.510305
C7	C10	1.509086
C7	C9	1.518176
C8	C12	1.468694
C8	H29	1.083896
C8	C9	1.510966
C9	H30	1.084359
C9	C13	1.476200
C10	H33	1.087325
C10	H31	1.091916
C10	H32	1.090909
C11	H35	1.089254
C11	H36	1.091005
C11	H34	1.090826
C12	C14	1.327325
C12	H37	1.082927
C15	H38	1.095845
C15	C16	1.516878
C15	C17	1.464744
C16	C19	1.387494
C16	C18	1.389951
C18	C20	1.387981
C18	H39	1.081642
C19	H40	1.081837
C19	C21	1.387543
C20	C22	1.389100
C21	H41	1.081528
C21	C22	1.382075
C22	H42	1.081769
C23	C25	1.389649
C23	C24	1.387443
C24	H43	1.082124
C24	C26	1.386887
C25	H44	1.082406
C25	C27	1.385856
C26	H45	1.081970
C26	C28	1.386689
C27	H46	1.081832
C27	C28	1.387698
C28	H47	1.081425

Total SCF energy

	Value	Units
Total Energy	-2050.66071724	Eh
Nuclear Repulsion	2790.62036439	Eh
Electronic Energy	-4841.28108163	Eh
One Electron Energy	-8356.09098208	Eh
Two Electron Energy	3514.80990046	Eh
Potential Energy	-4095.17836105	Eh
Kinetic Energy	2044.51764381	Eh
Virial Ratio	2.00300466
Dispersion correction	-0.026582139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.64801	-5.66644	-1.01843
y	-35.83732	34.27844	-1.55887
z	0.92026	-0.80057	0.11969
μ [Debye]			4.74276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66071724	Eh
Final Single Point Energy	-2050.68729938
Nuclear Repulsion	2790.62036439	Eh
Dispersion correction	-0.026582139	Eh

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