GENERAL INFO

Title: Fluvalinate-tau_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460138
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.735351
F2 C25 1.336969
F3 C25 1.343031
F4 C25 1.342532
O5 C16 1.423582
O5 C14 1.337574
O6 C14 1.199998
O7 C30 1.368998
O7 C26 1.360261
N8 H44 1.009996
N8 C15 1.368072
N8 C11 1.445472
N9 C27 1.148776
C10 C12 1.523318
C10 C11 1.535107
C10 H36 1.095681
C10 C13 1.524136
C11 H37 1.092674
C11 C14 1.522465
C12 H39 1.092423
C12 H38 1.090915
C12 H40 1.090109
C13 H41 1.090536
C13 H43 1.092308
C13 H42 1.091850
C15 C17 1.407198
C15 C18 1.401312
C16 H45 1.091992
C16 C27 1.467048
C16 C19 1.509342
C17 C21 1.377192
C18 C22 1.382171
C18 H46 1.080783
C19 C24 1.389030
C19 C23 1.391447
C20 C25 1.490369
C20 C22 1.387153
C20 C21 1.390642
C21 H47 1.082951
C22 H48 1.081254
C23 C26 1.388823
C23 H49 1.082080
C24 H50 1.082572
C24 C28 1.386565
C26 C29 1.390556
C28 H51 1.081855
C28 C29 1.383385
C29 H52 1.082258
C30 C31 1.387246
C30 C32 1.389432
C31 C33 1.387280
C31 H53 1.082082
C32 H54 1.082769
C32 C34 1.387250
C33 C35 1.387591
C33 H55 1.082408
C34 C35 1.388482
C34 H56 1.082333
C35 H57 1.081964

Solvation input

CPCM Dielectric -0.03765216Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2099.12801115 Eh
Nuclear Repulsion 4166.51635999 Eh
Electronic Energy -6265.64437114 Eh
One Electron Energy -11168.13743334 Eh
Two Electron Energy 4902.49306220 Eh
Potential Energy -4190.92924872 Eh
Kinetic Energy 2091.80123757 Eh
Virial Ratio 2.00350261
Dispersion correction -0.040689641 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.22946 -33.30555 1.92390
y -7.57598 8.82879 1.25281
z 18.99933 -20.06160 -1.06226
μ [Debye] 6.42997

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2099.12801115 Eh
Final Single Point Energy -2099.16870079
CPCM Dielectric -0.03765216 Eh
Nuclear Repulsion 4166.51635999 Eh
Dispersion correction -0.040689641 Eh

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