GENERAL INFO

Title: Fluvalinate-tau_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412148
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H22ClF3N2O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C17 1.736293
F2 C25 1.344513
F3 C25 1.341546
F4 C25 1.337075
O5 C16 1.423350
O5 C14 1.331755
O6 C14 1.203726
O7 C30 1.368954
O7 C26 1.367228
N8 C15 1.364449
N8 C11 1.441414
N8 H44 1.009955
N9 C27 1.150476
C10 C12 1.525803
C10 C13 1.524457
C10 C11 1.545282
C10 H36 1.095955
C11 H37 1.094670
C11 C14 1.524480
C12 H38 1.091989
C12 H39 1.089163
C12 H40 1.090277
C13 H41 1.091750
C13 H42 1.090143
C13 H43 1.089303
C15 C18 1.403024
C15 C17 1.404692
C16 H45 1.093913
C16 C27 1.469217
C16 C19 1.506994
C17 C21 1.379542
C18 H46 1.081939
C18 C22 1.379630
C19 C24 1.385233
C19 C23 1.391193
C20 C22 1.390668
C20 C25 1.489834
C20 C21 1.387811
C21 H47 1.081540
C22 H48 1.082315
C23 C26 1.382314
C23 H49 1.084747
C24 C28 1.390070
C24 H50 1.082267
C26 C29 1.391456
C28 H51 1.081506
C28 C29 1.384580
C29 H52 1.082675
C30 C32 1.388784
C30 C31 1.389177
C31 C33 1.388687
C31 H53 1.082465
C32 H54 1.082846
C32 C34 1.386506
C33 H55 1.082246
C33 C35 1.388068
C34 C35 1.388997
C34 H56 1.082191
C35 H57 1.081689

Solvation input

CPCM Dielectric -0.04703875Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2099.11737098 Eh
Nuclear Repulsion 4140.32449127 Eh
Electronic Energy -6239.44186225 Eh
One Electron Energy -11115.64079110 Eh
Two Electron Energy 4876.19892885 Eh
Potential Energy -4190.89536243 Eh
Kinetic Energy 2091.77799144 Eh
Virial Ratio 2.00350868
Dispersion correction -0.039340600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.21952 -30.68450 1.53501
y 2.70047 -2.60849 0.09198
z -21.14733 17.42965 -3.71768
μ [Debye] 10.22608

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2099.11737098 Eh
Final Single Point Energy -2099.15671158
CPCM Dielectric -0.04703875 Eh
Nuclear Repulsion 4140.32449127 Eh
Dispersion correction -0.039340600 Eh

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