Cypermethrin_CONF137_gas

Title:	Cypermethrin_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456612
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_CONF137_gas
Cl	-0.323794	-0.547200	-2.401733
Cl	-1.911366	-2.025750	-4.314207
O	1.987442	-1.766980	0.636844
O	0.187849	-0.854389	1.599588
O	0.546800	3.699090	0.181922
N	2.876897	-0.161547	3.550425
C	-1.255968	-3.499712	0.680468
C	-1.480265	-2.393363	-0.289015
C	-0.064442	-2.731012	0.137819
C	-1.707716	-3.312814	2.108084
C	-1.368364	-4.924725	0.192837
C	-1.878319	-2.602679	-1.696991
C	0.666394	-1.693131	0.887856
C	-1.433475	-1.827786	-2.678075
C	2.782456	-0.638385	0.983215
C	2.418387	0.555727	0.130623
C	2.782461	-0.370915	2.424955
C	1.685776	1.620867	0.630214
C	2.774002	0.514561	-1.212861
C	1.269480	2.627733	-0.233076
C	2.378665	1.537934	-2.057792
C	1.614443	2.588492	-1.577334
C	-0.358623	3.579133	1.200932
C	-0.462671	4.650131	2.075720
C	-1.181842	2.468767	1.339860
C	-1.398252	4.608675	3.097426
C	-2.100070	2.434849	2.377298
C	-2.214972	3.499678	3.258303
H	-1.851281	-1.470076	0.149346
H	0.537193	-3.266900	-0.586869
H	-2.741459	-3.646179	2.211627
H	-1.655350	-2.277981	2.435974
H	-1.098504	-3.910334	2.787718
H	-0.791099	-5.593740	0.832330
H	-1.004628	-5.050955	-0.827511
H	-2.407490	-5.258475	0.219606
H	-2.579492	-3.389992	-1.945929
H	3.798478	-0.955259	0.735555
H	1.419859	1.654543	1.678728
H	3.346240	-0.318121	-1.602302
H	2.653476	1.511640	-3.103611
H	1.284057	3.381870	-2.234580
H	0.186055	5.506934	1.949963
H	-1.103615	1.630818	0.659482
H	-1.478014	5.445296	3.778770
H	-2.729459	1.562894	2.494675
H	-2.933923	3.464270	4.065421

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	1.716874
Cl2	C14	1.715954
O3	C15	1.423287
O3	C13	1.346710
O4	C13	1.199607
O5	C23	1.368416
O5	C20	1.357312
N6	C17	1.148667
C7	C10	1.509004
C7	C8	1.488024
C7	C11	1.510324
C7	C9	1.518256
C8	C12	1.478058
C8	H29	1.087323
C8	C9	1.516822
C9	H30	1.083657
C9	C13	1.474406
C10	H32	1.086800
C10	H31	1.091090
C10	H33	1.090904
C11	H36	1.091736
C11	H35	1.090572
C11	H34	1.090765
C12	H37	1.083271
C12	C14	1.326978
C15	H38	1.092724
C15	C17	1.466340
C15	C16	1.511742
C16	C19	1.390362
C16	C18	1.385941
C18	H39	1.082233
C18	C20	1.390090
C19	C21	1.384735
C19	H40	1.082811
C20	C22	1.388369
C21	C22	1.385116
C21	H41	1.081642
C22	H42	1.081932
C23	C24	1.386765
C23	C25	1.389210
C24	H43	1.082022
C24	C26	1.385970
C25	C27	1.385847
C25	H44	1.082216
C26	C28	1.386646
C26	H45	1.081909
C27	C28	1.386807
C27	H46	1.081764
C28	H47	1.081473

Total SCF energy

	Value	Units
Total Energy	-2050.65509392	Eh
Nuclear Repulsion	2942.47186668	Eh
Electronic Energy	-4993.12696060	Eh
One Electron Energy	-8660.79008568	Eh
Two Electron Energy	3667.66312508	Eh
Potential Energy	-4095.20606370	Eh
Kinetic Energy	2044.55096978	Eh
Virial Ratio	2.00298556
Dispersion correction	-0.028470606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.00168	5.52138	-0.48030
y	-6.57963	5.45023	-1.12940
z	21.71575	-22.84651	-1.13076
μ [Debye]			4.24171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65509392	Eh
Final Single Point Energy	-2050.68356453
Nuclear Repulsion	2942.47186668	Eh
Dispersion correction	-0.028470606	Eh

Report data

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