Cypermethrin_CONF43_water

Title:	Cypermethrin_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456968
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_CONF43_water
Cl	-2.252982	0.096711	1.550195
Cl	-4.274835	-0.126753	-0.494639
O	2.089464	-2.006284	0.181649
O	2.205088	-1.914788	-2.044393
O	0.564451	2.760449	1.011800
N	4.154865	-1.491807	2.714032
C	-0.452769	-3.663775	-0.114187
C	-0.807876	-2.209797	-0.022231
C	0.199455	-2.685387	-1.065845
C	0.297625	-4.283658	1.039435
C	-1.420158	-4.629523	-0.758701
C	-2.089322	-1.667860	-0.485230
C	1.582377	-2.185514	-1.046160
C	-2.766115	-0.693366	0.110934
C	3.273365	-1.221956	0.269289
C	2.974078	0.231116	-0.013589
C	3.750695	-1.392013	1.641986
C	1.906149	0.841886	0.636869
C	3.722492	0.932142	-0.945709
C	1.601667	2.157154	0.341629
C	3.407811	2.256274	-1.223671
C	2.344093	2.874451	-0.587419
C	-0.606258	2.990751	0.335949
C	-1.486314	3.890282	0.924535
C	-0.936237	2.351002	-0.852253
C	-2.707232	4.145240	0.319513
C	-2.162824	2.619085	-1.444742
C	-3.052542	3.514188	-0.868692
H	-0.371170	-1.699235	0.827804
H	-0.176179	-2.738560	-2.081228
H	0.981190	-5.057375	0.686337
H	-0.416882	-4.760231	1.712551
H	0.866067	-3.568042	1.627406
H	-1.906460	-4.222835	-1.644242
H	-2.197560	-4.920211	-0.050431
H	-0.893422	-5.535099	-1.063142
H	-2.523124	-2.083529	-1.386668
H	4.056391	-1.594563	-0.398366
H	1.308397	0.304980	1.364648
H	4.545043	0.448805	-1.456712
H	3.989916	2.807190	-1.949757
H	2.092224	3.904128	-0.808061
H	-1.216697	4.380794	1.851492
H	-0.265345	1.638445	-1.314091
H	-3.389636	4.846941	0.781259
H	-2.421412	2.115279	-2.366660
H	-4.005450	3.717335	-1.338443

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	1.720174
Cl2	C14	1.721629
O3	C15	1.422840
O3	C13	1.340439
O4	C13	1.207282
O5	C20	1.374377
O5	C23	1.371267
N6	C17	1.150041
C7	C8	1.499536
C7	C11	1.511261
C7	C9	1.512710
C7	C10	1.509367
C8	H29	1.083488
C8	C12	1.466345
C8	C9	1.526444
C9	C13	1.470624
C9	H30	1.083942
C10	H31	1.091136
C10	H33	1.086712
C10	H32	1.091204
C11	H34	1.089067
C11	H36	1.090964
C11	H35	1.091100
C12	H37	1.083308
C12	C14	1.327817
C15	C16	1.510302
C15	C17	1.463236
C15	H38	1.094408
C16	C18	1.391621
C16	C19	1.385788
C18	C20	1.381957
C18	H39	1.084084
C19	H40	1.082279
C19	C21	1.389105
C20	C22	1.388827
C21	C22	1.385083
C21	H41	1.081460
C22	H42	1.082754
C23	C24	1.389276
C23	C25	1.389240
C24	C26	1.386252
C24	H43	1.082841
C25	H44	1.082187
C25	C27	1.388318
C26	H45	1.082252
C26	C28	1.388991
C27	H46	1.081952
C27	C28	1.387314
C28	H47	1.081651

Solvation input


CPCM Dielectric	-0.03848208Eh
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	-2050.66947578	Eh
Nuclear Repulsion	2966.20061511	Eh
Electronic Energy	-5016.87009088	Eh
One Electron Energy	-8707.90654510	Eh
Two Electron Energy	3691.03645422	Eh
Potential Energy	-4095.13375970	Eh
Kinetic Energy	2044.46428392	Eh
Virial Ratio	2.00303512
Dispersion correction	-0.030093358	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70814	-8.40555	-0.69741
y	-11.16504	10.39142	-0.77362
z	-8.31671	6.60033	-1.71637
μ [Debye]			5.10313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66947578	Eh
Final Single Point Energy	-2050.69956913
CPCM Dielectric	-0.03848208	Eh
Nuclear Repulsion	2966.20061511	Eh
Dispersion correction	-0.030093358	Eh

Report data

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