Cypermethrin_CONF14_water

Title:	Cypermethrin_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456918
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_CONF14_water
Cl	-3.127500	-0.958089	1.980806
Cl	-4.819487	-0.549556	-0.318724
O	1.695994	-1.421194	0.355488
O	2.244094	-1.701099	-1.788591
O	1.155639	3.533875	-0.620009
N	3.227428	-0.793119	3.203780
C	-0.551780	-3.461481	-0.442292
C	-1.053688	-2.091408	-0.079886
C	0.040045	-2.238097	-1.115139
C	0.229680	-4.222092	0.599380
C	-1.390889	-4.354369	-1.322488
C	-2.369601	-1.609706	-0.522506
C	1.423798	-1.775174	-0.907141
C	-3.303230	-1.110132	0.276480
C	2.981542	-0.873713	0.603408
C	3.137883	0.519959	0.035151
C	3.101532	-0.836921	2.061523
C	2.038355	1.369966	0.005948
C	4.374284	0.933450	-0.431189
C	2.184961	2.644398	-0.522572
C	4.508542	2.221316	-0.935729
C	3.423092	3.077103	-0.989799
C	-0.095537	3.134370	-0.193395
C	-0.454312	3.318583	1.132472
C	-0.973316	2.571107	-1.105901
C	-1.721000	2.931973	1.547638
C	-2.238602	2.190556	-0.679412
C	-2.613931	2.368236	0.645649
H	-0.737465	-1.740770	0.895330
H	-0.261254	-2.113518	-2.149603
H	0.750311	-3.578237	1.304959
H	0.965252	-4.876878	0.129184
H	-0.450545	-4.850983	1.175757
H	-2.154235	-4.861404	-0.730078
H	-0.765624	-5.120506	-1.783419
H	-1.891576	-3.812510	-2.123690
H	-2.603021	-1.662066	-1.579438
H	3.774852	-1.527277	0.225878
H	1.081043	1.033055	0.381585
H	5.221767	0.260544	-0.408156
H	5.468487	2.558164	-1.303205
H	3.527556	4.074945	-1.396308
H	0.248620	3.754796	1.831096
H	-0.671850	2.432064	-2.136444
H	-2.008416	3.070526	2.581479
H	-2.930120	1.752820	-1.387289
H	-3.599998	2.070496	0.975518

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	1.720095
Cl2	C14	1.722657
O3	C15	1.419096
O3	C13	1.339263
O4	C13	1.206369
O5	C23	1.380958
O5	C20	1.363879
N6	C17	1.150008
C7	C8	1.503446
C7	C11	1.508674
C7	C9	1.516459
C7	C10	1.508075
C8	H29	1.083508
C8	C12	1.469550
C8	C9	1.513115
C9	C13	1.473884
C9	H30	1.084627
C10	H31	1.087864
C10	H32	1.091281
C10	H33	1.091064
C11	H34	1.091206
C11	H35	1.091045
C11	H36	1.089139
C12	C14	1.326505
C12	H37	1.083666
C15	C17	1.463506
C15	H38	1.094996
C15	C16	1.513169
C16	C18	1.390081
C16	C19	1.384607
C18	C20	1.387445
C18	H39	1.082155
C19	H40	1.082386
C19	C21	1.389671
C20	C22	1.392301
C21	H41	1.081665
C21	C22	1.383292
C22	H42	1.082521
C23	C25	1.385795
C23	C24	1.385849
C24	C26	1.387922
C24	H43	1.082807
C25	C27	1.388402
C25	H44	1.082697
C26	C28	1.388780
C26	H45	1.081958
C27	C28	1.388607
C27	H46	1.082081
C28	H47	1.081569

Solvation input


CPCM Dielectric	-0.03791955Eh
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	-2050.67109584	Eh
Nuclear Repulsion	2931.21977023	Eh
Electronic Energy	-4981.89086607	Eh
One Electron Energy	-8637.70587558	Eh
Two Electron Energy	3655.81500951	Eh
Potential Energy	-4095.13601168	Eh
Kinetic Energy	2044.46491584	Eh
Virial Ratio	2.00303560
Dispersion correction	-0.028975998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.40765	-14.91210	-0.50446
y	-9.76399	8.72360	-1.04039
z	-8.76199	7.47199	-1.29000
μ [Debye]			4.40325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67109584	Eh
Final Single Point Energy	-2050.70007184
CPCM Dielectric	-0.03791955	Eh
Nuclear Repulsion	2931.21977023	Eh
Dispersion correction	-0.028975998	Eh

Report data

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