Cypermethrin_CONF141_water

Title:	Cypermethrin_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456919
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_CONF141_water
Cl	-4.055817	-4.020558	-0.508375
Cl	-2.843103	-6.595681	-0.049173
O	1.393325	-1.030204	-0.287927
O	-0.670024	-0.195578	-0.074915
O	1.257657	4.734611	0.612288
N	3.799927	-0.598945	-2.514399
C	-0.899931	-2.317392	2.214858
C	-1.521801	-2.876301	0.970407
C	-0.113028	-2.306676	0.918717
C	-1.479929	-1.043516	2.779041
C	-0.382739	-3.249289	3.284239
C	-1.691957	-4.318155	0.759355
C	0.124387	-1.072996	0.154433
C	-2.721958	-4.888846	0.147492
C	1.779096	0.125842	-1.024825
C	2.179932	1.262841	-0.116604
C	2.910936	-0.300839	-1.848688
C	1.511375	2.474515	-0.212049
C	3.200205	1.082614	0.811158
C	1.890029	3.523732	0.617532
C	3.551435	2.132685	1.643303
C	2.907147	3.356844	1.546351
C	0.727893	5.242277	-0.549880
C	1.435769	5.237241	-1.745497
C	-0.525888	5.829301	-0.466529
C	0.867556	5.824100	-2.866989
C	-1.075593	6.424424	-1.593388
C	-0.385763	6.419523	-2.797980
H	-2.278797	-2.242461	0.522660
H	0.693092	-3.029313	0.868470
H	-0.698416	-0.421922	3.219289
H	-2.186878	-1.293295	3.571538
H	-2.015274	-0.448560	2.043667
H	-1.205633	-3.608462	3.904320
H	0.314853	-2.718825	3.933936
H	0.140787	-4.115963	2.883711
H	-0.914672	-4.979852	1.122748
H	0.986396	0.443460	-1.708760
H	0.707267	2.591395	-0.928094
H	3.721612	0.136223	0.884218
H	4.344051	2.004951	2.368067
H	3.189288	4.179920	2.190409
H	2.419245	4.788076	-1.807258
H	-1.061980	5.826744	0.474165
H	1.415934	5.820172	-3.799922
H	-2.051716	6.886906	-1.526949
H	-0.819064	6.878711	-3.676409

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	1.721414
Cl2	C14	1.722393
O3	C15	1.424177
O3	C13	1.344514
O4	C13	1.205633
O5	C23	1.374412
O5	C20	1.366071
N6	C17	1.149932
C7	C9	1.516348
C7	C11	1.509800
C7	C8	1.499253
C7	C10	1.509126
C8	C9	1.520456
C8	H29	1.084100
C8	C12	1.467119
C9	C13	1.470531
C9	H30	1.083770
C10	H32	1.090971
C10	H33	1.086896
C10	H31	1.091311
C11	H36	1.088865
C11	H34	1.091174
C11	H35	1.090932
C12	C14	1.327014
C12	H37	1.083545
C15	C16	1.509404
C15	C17	1.463512
C15	H38	1.094085
C16	C19	1.390748
C16	C18	1.387167
C18	C20	1.390122
C18	H39	1.083038
C19	C21	1.385091
C19	H40	1.082986
C20	C22	1.387474
C21	C22	1.386749
C21	H41	1.081591
C22	H42	1.082529
C23	C24	1.389465
C23	C25	1.386907
C24	H43	1.082954
C24	C26	1.387449
C25	C27	1.387861
C25	H44	1.082731
C26	H45	1.082173
C26	C28	1.389280
C27	H46	1.082183
C27	C28	1.388140
C28	H47	1.081777

Solvation input


CPCM Dielectric	-0.03627497Eh
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	-2050.67309655	Eh
Nuclear Repulsion	2679.35627972	Eh
Electronic Energy	-4730.02937627	Eh
One Electron Energy	-8134.15379766	Eh
Two Electron Energy	3404.12442138	Eh
Potential Energy	-4095.12237889	Eh
Kinetic Energy	2044.44928234	Eh
Virial Ratio	2.00304425
Dispersion correction	-0.022873131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.98771	-14.02810	-0.04039
y	29.69927	-29.29299	0.40628
z	14.55485	-12.92906	1.62579
μ [Debye]			4.26075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67309655	Eh
Final Single Point Energy	-2050.69596968
CPCM Dielectric	-0.03627497	Eh
Nuclear Repulsion	2679.35627972	Eh
Dispersion correction	-0.022873131	Eh

Report data

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