Cypermethrin_CONF257_water

Title:	Cypermethrin_CONF257_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456945
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_CONF257_water
Cl	-1.965891	-3.666504	-1.607317
Cl	-3.339955	-5.841446	-0.293894
O	1.369077	-1.260117	-0.218262
O	-0.504507	-0.037697	-0.190236
O	1.719748	4.577565	0.180130
N	4.276262	-1.238042	-1.772981
C	-1.049817	-1.942726	2.302161
C	-1.912144	-2.303735	1.142419
C	-0.426412	-2.158401	0.926202
C	-1.163707	-0.556916	2.885281
C	-0.710969	-2.999642	3.323388
C	-2.529205	-3.642176	1.011293
C	0.088162	-1.038783	0.127842
C	-2.603788	-4.294762	-0.139267
C	2.037606	-0.207592	-0.903257
C	2.316323	0.965866	0.005778
C	3.285194	-0.802389	-1.384021
C	1.889876	2.228428	-0.375005
C	2.957433	0.764594	1.222137
C	2.085488	3.298433	0.488558
C	3.161717	1.846324	2.063896
C	2.719776	3.111485	1.708783
C	0.611285	4.844748	-0.583939
C	-0.561983	4.104894	-0.499189
C	0.691915	5.953114	-1.415776
C	-1.652255	4.479600	-1.272728
C	-0.411002	6.322909	-2.171237
C	-1.585276	5.585305	-2.109431
H	-2.512114	-1.491273	0.739589
H	0.143397	-3.075564	0.831868
H	-0.210553	-0.230894	3.304641
H	-1.894639	-0.564551	3.695514
H	-1.489989	0.188297	2.163107
H	-1.496733	-3.068737	4.077820
H	0.218350	-2.746683	3.835917
H	-0.584398	-3.987045	2.878836
H	-2.962782	-4.106007	1.889733
H	1.470892	0.116219	-1.782314
H	1.401751	2.362830	-1.332114
H	3.293956	-0.221819	1.515555
H	3.660631	1.704704	3.013030
H	2.867963	3.952777	2.373437
H	-0.638052	3.244345	0.153317
H	1.610262	6.524093	-1.464932
H	-2.563787	3.899871	-1.212505
H	-0.345298	7.190154	-2.814914
H	-2.441072	5.870892	-2.706079

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	1.719532
Cl2	C14	1.719908
O3	C13	1.345184
O3	C15	1.422659
O4	C13	1.206069
O5	C20	1.365676
O5	C23	1.372545
N6	C17	1.150347
C7	C8	1.489610
C7	C11	1.508242
C7	C9	1.525914
C7	C10	1.507803
C8	H29	1.087350
C8	C12	1.479656
C8	C9	1.508400
C9	C13	1.468233
C9	H30	1.083868
C10	H33	1.087813
C10	H32	1.091237
C10	H31	1.091172
C11	H36	1.090235
C11	H34	1.091498
C11	H35	1.091012
C12	C14	1.324847
C12	H37	1.083875
C15	C16	1.510308
C15	C17	1.463350
C15	H38	1.094879
C16	C18	1.385971
C16	C19	1.389626
C18	H39	1.082768
C18	C20	1.388854
C19	H40	1.082752
C19	C21	1.385796
C20	C22	1.387883
C21	H41	1.081585
C21	C22	1.386380
C22	H42	1.082357
C23	C25	1.388139
C23	C24	1.389649
C24	H43	1.082633
C24	C26	1.388330
C25	H44	1.082495
C25	C27	1.387046
C26	C28	1.388215
C26	H45	1.081944
C27	H46	1.082012
C27	C28	1.388092
C28	H47	1.081636

Solvation input


CPCM Dielectric	-0.03525795Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67016355	Eh
Nuclear Repulsion	2771.30009343	Eh
Electronic Energy	-4821.97025699	Eh
One Electron Energy	-8318.17137537	Eh
Two Electron Energy	3496.20111838	Eh
Potential Energy	-4095.14121255	Eh
Kinetic Energy	2044.47104900	Eh
Virial Ratio	2.00303214
Dispersion correction	-0.025110171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.95217	-6.35510	-1.40294
y	27.52349	-27.19218	0.33131
z	20.52324	-18.57881	1.94442
μ [Debye]			6.15240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67016355	Eh
Final Single Point Energy	-2050.69527373
CPCM Dielectric	-0.03525795	Eh
Nuclear Repulsion	2771.30009343	Eh
Dispersion correction	-0.025110171	Eh

Report data

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