Title: | acifluorfen_CONF4_octanol |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467274 |
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 | 1.721880 |
F2 | C23 | 1.341302 |
F3 | C23 | 1.336707 |
F4 | C23 | 1.337167 |
O5 | C11 | 1.354012 |
O5 | C12 | 1.360695 |
O6 | C24 | 1.238701 |
O7 | C24 | 1.238575 |
O8 | N10 | 1.212492 |
O9 | N10 | 1.209077 |
N10 | C16 | 1.446040 |
C11 | C17 | 1.390715 |
C11 | C18 | 1.387689 |
C12 | C15 | 1.383843 |
C12 | C21 | 1.392967 |
C13 | C19 | 1.387233 |
C13 | C20 | 1.389687 |
C13 | C23 | 1.495579 |
C14 | C15 | 1.390027 |
C14 | C24 | 1.528368 |
C14 | C16 | 1.394384 |
C15 | H25 | 1.083537 |
C16 | C22 | 1.392536 |
C17 | C19 | 1.383510 |
C18 | C20 | 1.382022 |
C18 | H26 | 1.082495 |
C19 | H27 | 1.081573 |
C20 | H28 | 1.081514 |
C21 | H29 | 1.081688 |
C21 | C22 | 1.376880 |
C22 | H30 | 1.080330 |
CPCM Dielectric | -0.11727988Eh |
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 | -1727.94541085 | Eh |
Nuclear Repulsion | 2112.27091257 | Eh |
Electronic Energy | -3840.21632341 | Eh |
One Electron Energy | -6594.18465281 | Eh |
Two Electron Energy | 2753.96832940 | Eh |
Potential Energy | -3450.71876277 | Eh |
Kinetic Energy | 1722.77335193 | Eh |
Virial Ratio | 2.00300217 |
-1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -15.29862 | 25.93109 | 10.63247 |
y | -4.85339 | 5.11710 | 0.26371 |
z | 0.66432 | -3.75708 | -3.09276 |
μ [Debye] | 28.15368 |
Total Energy | -1727.94541085 | Eh |
Dispersion correction | -0.01433969 | Eh |
Final Single Point Energy | -1727.95975054 | Eh |
CPCM Dielectric | -0.11727988 | Eh |
Nuclear Repulsion | 2112.27091257 | Eh |