Title: | acifluorfen_CONF4_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467270 |
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 | 1.722034 |
F2 | C23 | 1.342442 |
F3 | C23 | 1.338653 |
F4 | C23 | 1.338097 |
O5 | C11 | 1.336301 |
O5 | C12 | 1.386234 |
O6 | C24 | 1.234250 |
O7 | C24 | 1.234049 |
O8 | N10 | 1.206342 |
O9 | N10 | 1.202751 |
N10 | C16 | 1.464127 |
C11 | C17 | 1.397461 |
C11 | C18 | 1.393107 |
C12 | C21 | 1.387499 |
C12 | C15 | 1.378236 |
C13 | C19 | 1.388243 |
C13 | C23 | 1.492035 |
C13 | C20 | 1.388575 |
C14 | C24 | 1.553077 |
C14 | C15 | 1.392676 |
C14 | C16 | 1.385149 |
C15 | H25 | 1.082985 |
C16 | C22 | 1.386428 |
C17 | C19 | 1.381065 |
C18 | H26 | 1.081579 |
C18 | C20 | 1.381820 |
C19 | H27 | 1.081034 |
C20 | H28 | 1.081424 |
C21 | H29 | 1.082453 |
C21 | C22 | 1.382198 |
C22 | H30 | 1.082333 |
Value | Units | |
---|---|---|
Total Energy | -1727.85719046 | Eh |
Nuclear Repulsion | 2118.36323736 | Eh |
Electronic Energy | -3846.22042783 | Eh |
One Electron Energy | -6606.97656979 | Eh |
Two Electron Energy | 2760.75614196 | Eh |
Potential Energy | -3450.63466670 | Eh |
Kinetic Energy | 1722.77747624 | Eh |
Virial Ratio | 2.00294856 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -16.44815 | 23.79863 | 7.35048 |
y | -2.86318 | 3.87219 | 1.00901 |
z | -1.04418 | -1.64049 | -2.68467 |
μ [Debye] | 20.05528 |
Total Energy | -1727.85719046 | Eh |
Dispersion correction | -0.01446964 | Eh |
Final Single Point Energy | -1727.8716601 | Eh |
Nuclear Repulsion | 2118.36323736 | Eh |