Title: | acifluorfen_CONF2_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467272 |
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 | 1.721748 |
F2 | C23 | 1.341376 |
F3 | C23 | 1.337100 |
F4 | C23 | 1.336999 |
O5 | C11 | 1.358365 |
O5 | C12 | 1.360129 |
O6 | C24 | 1.239035 |
O7 | C24 | 1.238530 |
O8 | N10 | 1.212526 |
O9 | N10 | 1.209230 |
N10 | C16 | 1.444379 |
C11 | C18 | 1.385463 |
C11 | C17 | 1.393155 |
C12 | C15 | 1.384725 |
C12 | C21 | 1.391998 |
C13 | C23 | 1.496615 |
C13 | C20 | 1.388674 |
C13 | C19 | 1.387757 |
C14 | C16 | 1.395302 |
C14 | C24 | 1.529412 |
C14 | C15 | 1.387914 |
C15 | H25 | 1.083530 |
C16 | C22 | 1.392159 |
C17 | C19 | 1.383701 |
C18 | C20 | 1.382954 |
C18 | H26 | 1.082173 |
C19 | H27 | 1.082052 |
C20 | H28 | 1.081357 |
C21 | H29 | 1.082104 |
C21 | C22 | 1.377167 |
C22 | H30 | 1.080458 |
CPCM Dielectric | -0.12003512Eh |
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 | -1727.94426454 | Eh |
Nuclear Repulsion | 2143.69001391 | Eh |
Electronic Energy | -3871.63427845 | Eh |
One Electron Energy | -6657.49036056 | Eh |
Two Electron Energy | 2785.85608211 | Eh |
Potential Energy | -3450.71498196 | Eh |
Kinetic Energy | 1722.77071742 | Eh |
Virial Ratio | 2.00300304 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -12.43065 | 23.70536 | 11.27471 |
y | -3.07322 | 1.15427 | -1.91895 |
z | 7.19407 | -7.73730 | -0.54324 |
μ [Debye] | 29.10293 |
Total Energy | -1727.94426454 | Eh |
Dispersion correction | -0.01491005 | Eh |
Final Single Point Energy | -1727.95917459 | Eh |
CPCM Dielectric | -0.12003512 | Eh |
Nuclear Repulsion | 2143.69001391 | Eh |