GENERAL INFO

Title: Fluvalinate-tau_CONF55_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/412190
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 1.737025
F2 C25 1.343571
F3 C25 1.337082
F4 C25 1.343446
O5 C16 1.415352
O5 C14 1.339925
O6 C14 1.199654
O7 C30 1.365433
O7 C26 1.360945
N8 C11 1.436781
N8 H44 1.007953
N8 C15 1.357173
N9 C27 1.148286
C10 H36 1.095726
C10 C12 1.523846
C10 C13 1.524565
C10 C11 1.541910
C11 H37 1.093916
C11 C14 1.520403
C12 H38 1.090210
C12 H39 1.090726
C12 H40 1.092257
C13 H42 1.090398
C13 H41 1.091946
C13 H43 1.091605
C15 C17 1.407335
C15 C18 1.404552
C16 H45 1.093757
C16 C27 1.468467
C16 C19 1.515976
C17 C21 1.379287
C18 C22 1.379105
C18 H46 1.080845
C19 C23 1.391338
C19 C24 1.387173
C20 C25 1.490250
C20 C22 1.390444
C20 C21 1.388497
C21 H47 1.081290
C22 H48 1.082666
C23 H49 1.082399
C23 C26 1.388348
C24 C28 1.387591
C24 H50 1.082334
C26 C29 1.389722
C28 H51 1.081887
C28 C29 1.382890
C29 H52 1.082580
C30 C32 1.390137
C30 C31 1.389961
C31 C33 1.388972
C31 H53 1.081623
C32 H54 1.082349
C32 C34 1.385278
C33 H55 1.082421
C33 C35 1.387051
C34 H56 1.082298
C34 C35 1.388471
C35 H57 1.081938

Solvation input

CPCM Dielectric -0.03812154Eh

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 -2099.13002520 Eh
Nuclear Repulsion 4091.19269247 Eh
Electronic Energy -6190.32271767 Eh
One Electron Energy -11016.53736938 Eh
Two Electron Energy 4826.21465171 Eh
Potential Energy -4190.90380670 Eh
Kinetic Energy 2091.77378150 Eh
Virial Ratio 2.00351675
Dispersion correction -0.038621112 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 35.17988 -34.73043 0.44944
y -5.05659 5.50247 0.44587
z -9.82194 7.76914 -2.05280
μ [Debye] 5.46031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2099.1300252 Eh
Final Single Point Energy -2099.16864631
CPCM Dielectric -0.03812154 Eh
Nuclear Repulsion 4091.19269247 Eh
Dispersion correction -0.038621112 Eh

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