GENERAL INFO

Title: Fluvalinate-tau_CONF175_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419034
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 1.737033
F2 C25 1.346833
F3 C25 1.336978
F4 C25 1.339469
O5 C14 1.329055
O5 C16 1.423786
O6 C14 1.201483
O7 C26 1.362306
O7 C30 1.370093
N8 C11 1.441267
N8 C15 1.367047
N8 H44 1.008926
N9 C27 1.148286
C10 C11 1.543365
C10 C13 1.523395
C10 C12 1.527342
C10 H36 1.092979
C11 H37 1.094532
C11 C14 1.526515
C12 H39 1.090642
C12 H38 1.091717
C12 H40 1.092928
C13 H43 1.091237
C13 H42 1.090742
C13 H41 1.091083
C15 C18 1.401514
C15 C17 1.404885
C16 C27 1.467082
C16 C19 1.507043
C16 H45 1.094380
C17 C21 1.378725
C18 H46 1.082047
C18 C22 1.380508
C19 C24 1.388327
C19 C23 1.388272
C20 C21 1.389398
C20 C25 1.490546
C20 C22 1.389598
C21 H47 1.082298
C22 H48 1.081767
C23 C26 1.387772
C23 H49 1.083603
C24 H50 1.082757
C24 C28 1.387063
C26 C29 1.388804
C28 H51 1.081618
C28 C29 1.385356
C29 H52 1.082722
C30 C31 1.387135
C30 C32 1.390296
C31 H53 1.082940
C31 C33 1.387616
C32 C34 1.387251
C32 H54 1.083309
C33 H55 1.082464
C33 C35 1.387695
C34 H56 1.082634
C34 C35 1.388804
C35 H57 1.082016

Solvation input

CPCM Dielectric -0.03811285Eh

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 -2099.12948237 Eh
Nuclear Repulsion 4072.95079494 Eh
Electronic Energy -6172.08027731 Eh
One Electron Energy -10979.46930220 Eh
Two Electron Energy 4807.38902489 Eh
Potential Energy -4190.92387376 Eh
Kinetic Energy 2091.79439139 Eh
Virial Ratio 2.00350660
Dispersion correction -0.038239133 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.69325 -22.61763 0.07562
y -4.56581 5.21759 0.65178
z -45.22928 41.99104 -3.23824
μ [Debye] 8.39823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2099.12948237 Eh
Final Single Point Energy -2099.1677215
CPCM Dielectric -0.03811285 Eh
Nuclear Repulsion 4072.95079494 Eh
Dispersion correction -0.038239133 Eh

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