Cypermethrin_CONF246_water

Title:	Cypermethrin_CONF246_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456944
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_CONF246_water
Cl	-1.105198	-4.011353	-1.691009
Cl	-2.695589	-6.075772	-0.444206
O	1.445552	-1.092385	0.033233
O	-0.401784	0.024905	-0.550445
O	1.471645	4.669951	0.134182
N	4.542722	-1.251393	-1.093273
C	-1.617431	-1.546166	1.884569
C	-2.028437	-2.193447	0.608954
C	-0.561106	-1.914104	0.847203
C	-1.987265	-0.104498	2.128732
C	-1.583324	-2.374561	3.145097
C	-2.491156	-3.598304	0.563444
C	0.115360	-0.890160	0.041630
C	-2.144907	-4.447412	-0.392690
C	2.234636	-0.114385	-0.639053
C	2.394067	1.128552	0.201285
C	3.523494	-0.762981	-0.881184
C	1.875790	2.327781	-0.261139
C	3.004478	1.052993	1.449034
C	1.951223	3.455890	0.545747
C	3.091833	2.192559	2.231346
C	2.557733	3.395436	1.790639
C	0.269972	4.736918	-0.529028
C	0.161133	5.692608	-1.529067
C	-0.813149	3.933319	-0.191455
C	-1.045589	5.848280	-2.195849
C	-2.010245	4.094554	-0.874892
C	-2.134368	5.048349	-1.876643
H	-2.502300	-1.537792	-0.117530
H	0.057464	-2.764263	1.110328
H	-1.213177	0.404639	2.705490
H	-2.909822	-0.063812	2.710069
H	-2.157799	0.459473	1.214607
H	-2.572453	-2.405703	3.605457
H	-0.894908	-1.936454	3.869035
H	-1.263967	-3.401511	2.965866
H	-3.160327	-3.951597	1.339651
H	1.809556	0.133797	-1.616745
H	1.410105	2.375009	-1.237883
H	3.410248	0.116264	1.810882
H	3.567754	2.145638	3.201387
H	2.613089	4.282005	2.409051
H	1.013575	6.311223	-1.779780
H	-0.737164	3.190488	0.592979
H	-1.128472	6.595460	-2.974251
H	-2.853716	3.469029	-0.613549
H	-3.072422	5.168164	-2.401673

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	1.719527
Cl2	C14	1.719727
O3	C13	1.345502
O3	C15	1.425169
O4	C13	1.206373
O5	C20	1.368695
O5	C23	1.374173
N6	C17	1.149936
C7	C11	1.508752
C7	C8	1.488319
C7	C10	1.508244
C7	C9	1.525559
C8	H29	1.087294
C8	C12	1.479798
C8	C9	1.512566
C9	C13	1.467997
C9	H30	1.083805
C10	H31	1.091367
C10	H33	1.087552
C10	H32	1.091201
C11	H35	1.090844
C11	H36	1.090293
C11	H34	1.091457
C12	H37	1.084022
C12	C14	1.324789
C15	C16	1.508800
C15	C17	1.463031
C15	H38	1.094609
C16	C18	1.385856
C16	C19	1.391110
C18	H39	1.083107
C18	C20	1.389023
C19	H40	1.083072
C19	C21	1.385010
C20	C22	1.386097
C21	H41	1.081518
C21	C22	1.387948
C22	H42	1.082360
C23	C24	1.387540
C23	C25	1.390280
C24	H43	1.082681
C24	C26	1.387447
C25	H44	1.083009
C25	C27	1.387848
C26	H45	1.082154
C26	C28	1.388244
C27	H46	1.082139
C27	C28	1.388754
C28	H47	1.081646

Solvation input


CPCM Dielectric	-0.03539935Eh
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	-2050.67086675	Eh
Nuclear Repulsion	2789.13388269	Eh
Electronic Energy	-4839.80474945	Eh
One Electron Energy	-8353.85911058	Eh
Two Electron Energy	3514.05436113	Eh
Potential Energy	-4095.13372812	Eh
Kinetic Energy	2044.46286136	Eh
Virial Ratio	2.00303650
Dispersion correction	-0.025498599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.46158	2.53179	-1.92980
y	30.98832	-30.42712	0.56121
z	18.87746	-17.10738	1.77008
μ [Debye]			6.80720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67086675	Eh
Final Single Point Energy	-2050.69636535
CPCM Dielectric	-0.03539935	Eh
Nuclear Repulsion	2789.13388269	Eh
Dispersion correction	-0.025498599	Eh

Report data

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