Cypermethrin_CONF93_water

Title:	Cypermethrin_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457009
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_CONF93_water
Cl	-1.232808	-6.117795	-0.971634
Cl	-2.681282	-6.685114	1.457706
O	1.160255	-0.595139	1.483161
O	1.352401	-1.636043	-0.484886
O	-0.259055	3.783727	-0.563988
N	3.115433	1.153037	3.482789
C	-1.778814	-1.816586	-0.086129
C	-1.137595	-3.161172	0.105273
C	-0.602736	-1.965039	0.863807
C	-1.605603	-1.137642	-1.422059
C	-3.110620	-1.520272	0.558048
C	-1.798573	-4.228135	0.867826
C	0.718713	-1.420203	0.517128
C	-1.885812	-5.498396	0.495788
C	2.363689	0.108896	1.208371
C	2.166359	1.202131	0.183041
C	2.773104	0.678982	2.492207
C	1.061907	2.039886	0.278120
C	3.091714	1.367175	-0.835975
C	0.881625	3.036104	-0.668602
C	2.903206	2.377853	-1.768785
C	1.799374	3.212041	-1.698951
C	-0.233225	5.120935	-0.880890
C	0.786725	5.957647	-0.445616
C	-1.305591	5.622590	-1.603136
C	0.727770	7.309621	-0.751228
C	-1.356757	6.979387	-1.891164
C	-0.340171	7.826735	-1.473261
H	-0.521174	-3.487749	-0.724587
H	-0.858037	-1.899556	1.915278
H	-0.715796	-1.459940	-1.957568
H	-1.559469	-0.053649	-1.303415
H	-2.465146	-1.363005	-2.054651
H	-3.195620	-1.913536	1.569938
H	-3.921758	-1.942337	-0.037755
H	-3.266561	-0.441882	0.612907
H	-2.253398	-3.964951	1.815376
H	3.159148	-0.571591	0.887756
H	0.337239	1.925157	1.075542
H	3.948918	0.710303	-0.907091
H	3.615706	2.508847	-2.571854
H	1.656421	3.982699	-2.445335
H	1.617302	5.567188	0.128998
H	-2.094760	4.958334	-1.931657
H	1.522228	7.962396	-0.414241
H	-2.194854	7.370491	-2.452804
H	-0.379679	8.882310	-1.706025

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	1.721452
Cl2	C14	1.722312
O3	C15	1.421066
O3	C13	1.344957
O4	C13	1.205064
O5	C20	1.367858
O5	C23	1.374489
N6	C17	1.150291
C7	C10	1.508534
C7	C11	1.508799
C7	C9	1.519071
C7	C8	1.501901
C8	C9	1.513995
C8	H29	1.084110
C8	C12	1.468601
C9	H30	1.084001
C9	C13	1.470803
C10	H32	1.091442
C10	H31	1.087383
C10	H33	1.090768
C11	H36	1.090987
C11	H35	1.091359
C11	H34	1.088946
C12	H37	1.083505
C12	C14	1.326494
C15	H38	1.094811
C15	C17	1.463166
C15	C16	1.511755
C16	C18	1.389492
C16	C19	1.386331
C18	C20	1.386086
C18	H39	1.083600
C19	H40	1.082283
C19	C21	1.388215
C20	C22	1.390984
C21	C22	1.385349
C21	H41	1.081543
C22	H42	1.082330
C23	C24	1.389190
C23	C25	1.386819
C24	C26	1.387338
C24	H43	1.082819
C25	H44	1.082566
C25	C27	1.387976
C26	C28	1.388970
C26	H45	1.082053
C27	C28	1.387836
C27	H46	1.082039
C28	H47	1.081655

Solvation input


CPCM Dielectric	-0.03702402Eh
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	-2050.67296582	Eh
Nuclear Repulsion	2683.81107247	Eh
Electronic Energy	-4734.48403829	Eh
One Electron Energy	-8143.07165800	Eh
Two Electron Energy	3408.58761971	Eh
Potential Energy	-4095.12569626	Eh
Kinetic Energy	2044.45273044	Eh
Virial Ratio	2.00304249
Dispersion correction	-0.023630140	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16849	0.39819	-0.77030
y	42.34497	-41.16193	1.18304
z	-10.14450	8.92171	-1.22280
μ [Debye]			4.74722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67296582	Eh
Final Single Point Energy	-2050.69659596
CPCM Dielectric	-0.03702402	Eh
Nuclear Repulsion	2683.81107247	Eh
Dispersion correction	-0.023630140	Eh

Report data

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