GENERAL INFO
| Title: | flumiclorac-pentyl_CONF63_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363773 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.720226 |
| F2 | C19 | 1.335436 |
| O3 | C15 | 1.204711 |
| O4 | C16 | 1.204084 |
| O5 | C28 | 1.407598 |
| O5 | C20 | 1.347998 |
| O6 | C26 | 1.443553 |
| O6 | C29 | 1.316672 |
| O7 | C29 | 1.206756 |
| N8 | C17 | 1.403229 |
| N8 | C16 | 1.392257 |
| N8 | C15 | 1.391530 |
| C9 | H30 | 1.093474 |
| C9 | H31 | 1.090345 |
| C9 | C10 | 1.528298 |
| C9 | C11 | 1.529424 |
| C10 | H32 | 1.093357 |
| C10 | H33 | 1.090356 |
| C10 | C12 | 1.529904 |
| C11 | H34 | 1.092198 |
| C11 | H35 | 1.094460 |
| C11 | C13 | 1.482978 |
| C12 | H37 | 1.094342 |
| C12 | H36 | 1.092069 |
| C12 | C14 | 1.482773 |
| C13 | C15 | 1.481815 |
| C13 | C14 | 1.334081 |
| C14 | C16 | 1.483141 |
| C17 | C18 | 1.389130 |
| C17 | C19 | 1.381959 |
| C18 | H38 | 1.081552 |
| C18 | C20 | 1.387428 |
| C19 | C22 | 1.379402 |
| C20 | C24 | 1.397567 |
| C21 | C23 | 1.525473 |
| C21 | C25 | 1.522791 |
| C21 | H39 | 1.095246 |
| C21 | H40 | 1.094303 |
| C22 | H43 | 1.081898 |
| C22 | C24 | 1.381303 |
| C23 | H42 | 1.092762 |
| C23 | C26 | 1.519371 |
| C23 | H41 | 1.094521 |
| C25 | C27 | 1.520411 |
| C25 | H44 | 1.092561 |
| C25 | H45 | 1.093266 |
| C26 | H46 | 1.090062 |
| C26 | H47 | 1.089349 |
| C27 | H48 | 1.091116 |
| C27 | H50 | 1.091938 |
| C27 | H49 | 1.091632 |
| C28 | H51 | 1.092135 |
| C28 | H52 | 1.092926 |
| C28 | C29 | 1.516801 |
Solvation input
| CPCM Dielectric | -0.04342750Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20320252 | Eh |
| Nuclear Repulsion | 3135.20469928 | Eh |
| Electronic Energy | -4940.40790179 | Eh |
| One Electron Energy | -8708.80111811 | Eh |
| Two Electron Energy | 3768.39321631 | Eh |
| Potential Energy | -3604.15851437 | Eh |
| Kinetic Energy | 1798.95531185 | Eh |
| Virial Ratio | 2.00347307 | |
| Dispersion correction | -0.031528322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.67773 | 16.21717 | -1.46055 |
| y | -31.19337 | 30.11596 | -1.07742 |
| z | 4.68725 | -4.80180 | -0.11455 |
| μ [Debye] | 4.62242 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20320252 | Eh |
| Final Single Point Energy | -1805.23473084 | |
| CPCM Dielectric | -0.0434275 | Eh |
| Nuclear Repulsion | 3135.20469928 | Eh |
| Dispersion correction | -0.031528322 | Eh |
Report data
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