GENERAL INFO
| Title: | flumiclorac-pentyl_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363770 |
| 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 | 1.721446 |
| F2 | C19 | 1.335636 |
| O3 | C15 | 1.204648 |
| O4 | C16 | 1.204463 |
| O5 | C28 | 1.406353 |
| O5 | C20 | 1.346496 |
| O6 | C29 | 1.314225 |
| O6 | C26 | 1.441868 |
| O7 | C29 | 1.207123 |
| N8 | C16 | 1.393314 |
| N8 | C15 | 1.392632 |
| N8 | C17 | 1.403873 |
| C9 | C10 | 1.528435 |
| C9 | H30 | 1.093891 |
| C9 | H31 | 1.090566 |
| C9 | C11 | 1.529987 |
| C10 | C12 | 1.529555 |
| C10 | H33 | 1.090461 |
| C10 | H32 | 1.093252 |
| C11 | H34 | 1.092369 |
| C11 | C13 | 1.482224 |
| C11 | H35 | 1.094437 |
| C12 | H37 | 1.094954 |
| C12 | C14 | 1.482380 |
| C12 | H36 | 1.092208 |
| C13 | C15 | 1.482030 |
| C13 | C14 | 1.333297 |
| C14 | C16 | 1.482334 |
| C17 | C19 | 1.383195 |
| C17 | C18 | 1.390444 |
| C18 | H38 | 1.082151 |
| C18 | C20 | 1.388141 |
| C19 | C22 | 1.377921 |
| C20 | C24 | 1.397756 |
| C21 | H39 | 1.094594 |
| C21 | H40 | 1.093494 |
| C21 | C23 | 1.525478 |
| C21 | C25 | 1.525589 |
| C22 | H43 | 1.081652 |
| C22 | C24 | 1.380944 |
| C23 | C26 | 1.515214 |
| C23 | H41 | 1.093693 |
| C23 | H42 | 1.094419 |
| C25 | H44 | 1.094395 |
| C25 | C27 | 1.521595 |
| C25 | H45 | 1.092940 |
| C26 | H47 | 1.088649 |
| C26 | H46 | 1.091016 |
| C27 | H48 | 1.090873 |
| C27 | H49 | 1.091260 |
| C27 | H50 | 1.091738 |
| C28 | H52 | 1.090492 |
| C28 | H51 | 1.095542 |
| C28 | C29 | 1.513339 |
Solvation input
| CPCM Dielectric | -0.04526362Eh |
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 | -1805.20319488 | Eh |
| Nuclear Repulsion | 3122.66146486 | Eh |
| Electronic Energy | -4927.86465974 | Eh |
| One Electron Energy | -8682.93566872 | Eh |
| Two Electron Energy | 3755.07100898 | Eh |
| Potential Energy | -3604.15383207 | Eh |
| Kinetic Energy | 1798.95063719 | Eh |
| Virial Ratio | 2.00347567 | |
| Dispersion correction | -0.031826837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.84281 | 30.74088 | -2.10193 |
| y | -41.08766 | 40.07593 | -1.01173 |
| z | -17.34485 | 16.56006 | -0.78479 |
| μ [Debye] | 6.25592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20319488 | Eh |
| Final Single Point Energy | -1805.23502172 | |
| CPCM Dielectric | -0.04526362 | Eh |
| Nuclear Repulsion | 3122.66146486 | Eh |
| Dispersion correction | -0.031826837 | Eh |
Report data
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