Cypermethrin_CONF59_water

Title:	Cypermethrin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456982
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_CONF59_water
Cl	-4.404029	-2.984514	-0.303692
Cl	-3.776732	-5.799591	-0.301892
O	1.771135	-1.282687	-0.544757
O	-0.161585	-0.169074	-0.386009
O	1.889421	4.538239	0.336006
N	4.671516	-0.959412	-2.066419
C	-0.542601	-2.356886	1.900177
C	-1.448815	-2.615134	0.730505
C	0.029976	-2.393085	0.494964
C	-0.701555	-1.045930	2.629004
C	-0.129346	-3.489953	2.806592
C	-1.998069	-3.947138	0.450657
C	0.483325	-1.166061	-0.178745
C	-3.224049	-4.198242	0.010265
C	2.376524	-0.134312	-1.127385
C	2.589359	0.967494	-0.115378
C	3.656820	-0.611198	-1.651529
C	2.131490	2.244326	-0.402627
C	3.212216	0.685989	1.094263
C	2.279660	3.246580	0.547696
C	3.363233	1.700375	2.026461
C	2.891939	2.977428	1.764307
C	0.813679	4.845218	-0.459868
C	0.920398	6.001347	-1.220460
C	-0.356439	4.095408	-0.467473
C	-0.154206	6.411007	-1.996209
C	-1.418230	4.511511	-1.259166
C	-1.325464	5.666333	-2.024541
H	-2.084492	-1.778743	0.463321
H	0.623047	-3.272702	0.272302
H	-1.392079	-1.177815	3.463371
H	-1.097418	-0.248212	2.004128
H	0.253196	-0.714557	3.041317
H	-0.906585	-3.690926	3.545670
H	0.780044	-3.222041	3.346528
H	0.072475	-4.415848	2.269881
H	-1.351185	-4.802860	0.602927
H	1.790471	0.233813	-1.975738
H	1.659275	2.441664	-1.356932
H	3.574810	-0.310607	1.312760
H	3.844782	1.495972	2.973110
H	3.000863	3.765392	2.498427
H	1.836188	6.578359	-1.198210
H	-0.450303	3.196450	0.128903
H	-0.068708	7.315257	-2.584404
H	-2.328149	3.926075	-1.269464
H	-2.159670	5.984491	-2.635320

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	1.721644
Cl2	C14	1.722562
O3	C13	1.343883
O3	C15	1.422925
O4	C13	1.205342
O5	C20	1.365827
O5	C23	1.372907
N6	C17	1.150215
C7	C9	1.517820
C7	C11	1.508711
C7	C8	1.502015
C7	C10	1.508330
C8	C9	1.513806
C8	H29	1.083985
C8	C12	1.467729
C9	C13	1.471393
C9	H30	1.083992
C10	H31	1.091048
C10	H32	1.087902
C10	H33	1.091494
C11	H36	1.089069
C11	H34	1.091204
C11	H35	1.091008
C12	C14	1.326659
C12	H37	1.083469
C15	C16	1.511103
C15	C17	1.463320
C15	H38	1.094841
C16	C18	1.386527
C16	C19	1.389398
C18	H39	1.082879
C18	C20	1.389094
C19	H40	1.082783
C19	C21	1.385921
C20	C22	1.388334
C21	H41	1.081580
C21	C22	1.386257
C22	H42	1.082443
C23	C24	1.387993
C23	C25	1.389766
C24	H43	1.082640
C24	C26	1.387221
C25	C27	1.388279
C25	H44	1.082867
C26	C28	1.388232
C26	H45	1.082105
C27	C28	1.388531
C27	H46	1.082032
C28	H47	1.081746

Solvation input


CPCM Dielectric	-0.03673336Eh
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	-2050.67243548	Eh
Nuclear Repulsion	2724.25624891	Eh
Electronic Energy	-4774.92868439	Eh
One Electron Energy	-8223.79001309	Eh
Two Electron Energy	3448.86132870	Eh
Potential Energy	-4095.12342647	Eh
Kinetic Energy	2044.45099099	Eh
Virial Ratio	2.00304309
Dispersion correction	-0.024036951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.36053	-16.84967	-0.48913
y	22.69429	-22.71373	-0.01944
z	14.85602	-13.40135	1.45467
μ [Debye]			3.90122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67243548	Eh
Final Single Point Energy	-2050.69647243
CPCM Dielectric	-0.03673336	Eh
Nuclear Repulsion	2724.25624891	Eh
Dispersion correction	-0.024036951	Eh

Report data

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