Title: | acifluorfen_CONF1_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467271 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Alcamí, Manuel |
Formula: | C14H6ClF3NO5 |
Calculation type: | Single point |
Method: | DFT ( wb97x-d3 ) |
Multiplicity | 1 |
Charge | -1 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C17 | 1.720569 |
F2 | C23 | 1.336863 |
F3 | C23 | 1.340764 |
F4 | C23 | 1.336108 |
O5 | C11 | 1.362290 |
O5 | C12 | 1.358538 |
O6 | C24 | 1.238663 |
O7 | C24 | 1.238806 |
O8 | N10 | 1.213243 |
O9 | N10 | 1.209448 |
N10 | C16 | 1.443821 |
C11 | C17 | 1.391341 |
C11 | C18 | 1.383400 |
C12 | C15 | 1.384534 |
C12 | C21 | 1.394390 |
C13 | C23 | 1.498602 |
C13 | C19 | 1.389053 |
C13 | C20 | 1.388610 |
C14 | C15 | 1.392427 |
C14 | C24 | 1.528583 |
C14 | C16 | 1.393065 |
C15 | H25 | 1.083485 |
C16 | C22 | 1.394621 |
C17 | C19 | 1.383404 |
C18 | C20 | 1.384581 |
C18 | H26 | 1.082266 |
C19 | H27 | 1.081973 |
C20 | H28 | 1.081263 |
C21 | C22 | 1.373702 |
C21 | H29 | 1.081861 |
C22 | H30 | 1.080514 |
CPCM Dielectric | -0.11841749Eh |
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 |
Value | Units | |
---|---|---|
Total Energy | -1727.94576500 | Eh |
Nuclear Repulsion | 2164.73989187 | Eh |
Electronic Energy | -3892.68565687 | Eh |
One Electron Energy | -6700.70312433 | Eh |
Two Electron Energy | 2808.01746747 | Eh |
Potential Energy | -3450.70175137 | Eh |
Kinetic Energy | 1722.75598637 | Eh |
Virial Ratio | 2.00301249 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.12248 | 21.91570 | 6.79322 |
y | 7.43153 | -1.67672 | 5.75482 |
z | 5.80633 | -6.30538 | -0.49904 |
μ [Debye] | 22.66549 |
Total Energy | -1727.945765 | Eh |
Dispersion correction | -0.01503426 | Eh |
Final Single Point Energy | -1727.96079926 | Eh |
CPCM Dielectric | -0.11841749 | Eh |
Nuclear Repulsion | 2164.73989187 | Eh |