Cypermethrin_CONF49_water

Title:	Cypermethrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456972
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_CONF49_water
Cl	-1.496973	-5.653846	-0.351960
Cl	-3.772254	-5.319421	1.387579
O	1.072545	-0.124019	1.409424
O	1.565031	-1.579600	-0.212980
O	1.703584	4.181006	-1.415322
N	2.757454	1.573636	3.691122
C	-1.499054	-1.190137	-0.839578
C	-1.261143	-2.516637	-0.179112
C	-0.713482	-1.253870	0.457939
C	-0.797151	-0.919560	-2.147529
C	-2.856968	-0.537918	-0.755449
C	-2.324766	-3.239688	0.527264
C	0.741688	-1.040983	0.483652
C	-2.496268	-4.555349	0.518850
C	2.443184	0.258860	1.455630
C	2.824117	1.132603	0.285211
C	2.596764	0.991391	2.712644
C	2.059786	2.261026	0.010275
C	3.909727	0.795522	-0.506790
C	2.383417	3.042918	-1.088001
C	4.235255	1.603026	-1.588393
C	3.472337	2.717940	-1.890203
C	0.385857	4.334969	-1.049704
C	0.025990	5.536580	-0.459804
C	-0.565363	3.358714	-1.318643
C	-1.305797	5.766677	-0.141513
C	-1.890047	3.597413	-0.983321
C	-2.266539	4.798723	-0.396326
H	-0.517512	-3.134529	-0.669186
H	-1.241712	-0.881905	1.328285
H	0.107550	-1.507409	-2.283221
H	-0.535446	0.136730	-2.234332
H	-1.468670	-1.160127	-2.973100
H	-3.318968	-0.633079	0.226344
H	-3.533502	-0.975279	-1.491861
H	-2.773483	0.528260	-0.973915
H	-3.025967	-2.661250	1.116904
H	3.099211	-0.615890	1.506737
H	1.224973	2.521874	0.649978
H	4.494318	-0.087701	-0.284056
H	5.080440	1.351688	-2.214763
H	3.717772	3.339795	-2.741605
H	0.779191	6.287339	-0.258016
H	-0.284157	2.423253	-1.787001
H	-1.587916	6.705892	0.315662
H	-2.632958	2.838125	-1.190067
H	-3.302436	4.978655	-0.141784

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	1.721510
Cl2	C14	1.722393
O3	C15	1.423862
O3	C13	1.344375
O4	C13	1.205528
O5	C20	1.365488
O5	C23	1.376149
N6	C17	1.149891
C7	C8	1.500806
C7	C10	1.508846
C7	C9	1.518136
C7	C11	1.508774
C8	H29	1.083951
C8	C9	1.516690
C8	C12	1.467332
C9	H30	1.083922
C9	C13	1.470885
C10	H33	1.091044
C10	H32	1.091683
C10	H31	1.087411
C11	H34	1.089228
C11	H36	1.091528
C11	H35	1.091460
C12	C14	1.326819
C12	H37	1.083489
C15	C16	1.509443
C15	C17	1.462967
C15	H38	1.094610
C16	C19	1.385438
C16	C18	1.390371
C18	C20	1.386471
C18	H39	1.083593
C19	H40	1.082331
C19	C21	1.388487
C20	C22	1.391002
C21	C22	1.384257
C21	H41	1.081595
C22	H42	1.082510
C23	C24	1.386130
C23	C25	1.389324
C24	H43	1.082437
C24	C26	1.388492
C25	C27	1.387157
C25	H44	1.083293
C26	C28	1.387404
C26	H45	1.082000
C27	H46	1.082210
C27	C28	1.389048
C28	H47	1.081781

Solvation input


CPCM Dielectric	-0.03863783Eh
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	-2050.67319842	Eh
Nuclear Repulsion	2778.90577932	Eh
Electronic Energy	-4829.57897775	Eh
One Electron Energy	-8332.68836830	Eh
Two Electron Energy	3503.10939055	Eh
Potential Energy	-4095.13223242	Eh
Kinetic Energy	2044.45903400	Eh
Virial Ratio	2.00303952
Dispersion correction	-0.025665158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.75692	-2.91939	-1.16247
y	33.32340	-32.82562	0.49777
z	-14.15922	12.82272	-1.33651
μ [Debye]			4.67675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67319842	Eh
Final Single Point Energy	-2050.69886358
CPCM Dielectric	-0.03863783	Eh
Nuclear Repulsion	2778.90577932	Eh
Dispersion correction	-0.025665158	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License