GENERAL INFO

Title: Fluvalinate-tau_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/419008
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 1.736131
F2 C25 1.337194
F3 C25 1.344491
F4 C25 1.343282
O5 C16 1.424589
O5 C14 1.336376
O6 C14 1.200438
O7 C30 1.374017
O7 C26 1.359889
N8 H44 1.009156
N8 C15 1.362212
N8 C11 1.439872
N9 C27 1.148698
C10 C12 1.524419
C10 C11 1.540488
C10 H36 1.096127
C10 C13 1.523412
C11 H37 1.094156
C11 C14 1.522929
C12 H39 1.090650
C12 H40 1.092257
C12 H38 1.089959
C13 H42 1.091900
C13 H41 1.091279
C13 H43 1.090390
C15 C18 1.401821
C15 C17 1.407525
C16 H45 1.092553
C16 C27 1.466844
C16 C19 1.510371
C17 C21 1.376422
C18 C22 1.381974
C18 H46 1.080648
C19 C23 1.384647
C19 C24 1.393581
C20 C25 1.489261
C20 C22 1.386663
C20 C21 1.390536
C21 H47 1.082719
C22 H48 1.081548
C23 H49 1.083382
C23 C26 1.392244
C24 H50 1.082920
C24 C28 1.382887
C26 C29 1.388154
C28 H51 1.081751
C28 C29 1.388960
C29 H52 1.081997
C30 C31 1.385009
C30 C32 1.387526
C31 H53 1.082807
C31 C33 1.389136
C32 H54 1.083238
C32 C34 1.386946
C33 C35 1.387532
C33 H55 1.082298
C34 C35 1.389200
C34 H56 1.082243
C35 H57 1.082157

Solvation input

CPCM Dielectric -0.03715232Eh

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 -2099.13114539 Eh
Nuclear Repulsion 4041.95792148 Eh
Electronic Energy -6141.08906687 Eh
One Electron Energy -10918.50607091 Eh
Two Electron Energy 4777.41700403 Eh
Potential Energy -4190.92956803 Eh
Kinetic Energy 2091.79842263 Eh
Virial Ratio 2.00350546
Dispersion correction -0.037862845 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.96540 -25.61604 0.34936
y -9.81748 11.32074 1.50326
z 17.54198 -18.70985 -1.16787
μ [Debye] 4.91938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2099.13114539 Eh
Final Single Point Energy -2099.16900824
CPCM Dielectric -0.03715232 Eh
Nuclear Repulsion 4041.95792148 Eh
Dispersion correction -0.037862845 Eh

Report data Creative Commons License
This HTML file Creative Commons License