GENERAL INFO

Title: Fluvalinate-tau_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/460177
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 1.736369
F2 C25 1.345437
F3 C25 1.338297
F4 C25 1.339710
O5 C16 1.423412
O5 C14 1.337060
O6 C14 1.200044
O7 C26 1.361912
O7 C30 1.370542
N8 H44 1.009545
N8 C15 1.364109
N8 C11 1.442216
N9 C27 1.148845
C10 C12 1.523859
C10 C11 1.537870
C10 H36 1.095903
C10 C13 1.524001
C11 H37 1.093342
C11 C14 1.522363
C12 H39 1.090710
C12 H40 1.092315
C12 H38 1.090014
C13 H42 1.092045
C13 H41 1.091615
C13 H43 1.090364
C15 C18 1.401673
C15 C17 1.407114
C16 C27 1.466439
C16 C19 1.510730
C16 H45 1.092694
C17 C21 1.377854
C18 H46 1.080559
C18 C22 1.380741
C19 C24 1.392191
C19 C23 1.385742
C20 C25 1.490144
C20 C22 1.387651
C20 C21 1.390421
C21 H47 1.082533
C22 H48 1.081654
C23 H49 1.083366
C23 C26 1.390062
C24 H50 1.082968
C24 C28 1.384176
C26 C29 1.388254
C28 H51 1.081935
C28 C29 1.387461
C29 H52 1.081891
C30 C32 1.386555
C30 C31 1.389440
C31 C33 1.386946
C31 H53 1.082942
C32 H54 1.082878
C32 C34 1.388140
C33 C35 1.389026
C33 H55 1.082282
C34 H56 1.082390
C34 C35 1.387566
C35 H57 1.082030

Solvation input

CPCM Dielectric -0.03771319Eh

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 -2099.13111862 Eh
Nuclear Repulsion 4070.06137741 Eh
Electronic Energy -6169.19249604 Eh
One Electron Energy -10974.37609832 Eh
Two Electron Energy 4805.18360228 Eh
Potential Energy -4190.92702262 Eh
Kinetic Energy 2091.79590399 Eh
Virial Ratio 2.00350666
Dispersion correction -0.038704375 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.21760 -26.57316 0.64444
y -6.55168 8.49558 1.94390
z 17.66025 -18.71722 -1.05697
μ [Debye] 5.85786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2099.13111862 Eh
Final Single Point Energy -2099.169823
CPCM Dielectric -0.03771319 Eh
Nuclear Repulsion 4070.06137741 Eh
Dispersion correction -0.038704375 Eh

Report data Creative Commons License
This HTML file Creative Commons License