GENERAL INFO
| Title: | flumiclorac-pentyl_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363874 |
| 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 | 1.721527 |
| F2 | C19 | 1.334850 |
| O3 | C15 | 1.202214 |
| O4 | C16 | 1.202412 |
| O5 | C28 | 1.404056 |
| O5 | C20 | 1.344011 |
| O6 | C29 | 1.315253 |
| O6 | C26 | 1.443122 |
| O7 | C29 | 1.205672 |
| N8 | C16 | 1.394288 |
| N8 | C15 | 1.394013 |
| N8 | C17 | 1.403279 |
| C9 | H31 | 1.093669 |
| C9 | C11 | 1.529960 |
| C9 | H30 | 1.090845 |
| C9 | C10 | 1.528038 |
| C10 | C12 | 1.529823 |
| C10 | H32 | 1.090864 |
| C10 | H33 | 1.093953 |
| C11 | H34 | 1.095286 |
| C11 | C13 | 1.483053 |
| C11 | H35 | 1.092616 |
| C12 | H37 | 1.092516 |
| C12 | C14 | 1.483234 |
| C12 | H36 | 1.094579 |
| C13 | C15 | 1.483188 |
| C13 | C14 | 1.333403 |
| C14 | C16 | 1.483384 |
| C17 | C19 | 1.383220 |
| C17 | C18 | 1.390246 |
| C18 | H38 | 1.081589 |
| C18 | C20 | 1.387045 |
| C19 | C22 | 1.379071 |
| C20 | C24 | 1.397538 |
| C21 | H40 | 1.093630 |
| C21 | H39 | 1.095167 |
| C21 | C23 | 1.524876 |
| C21 | C25 | 1.525973 |
| C22 | H43 | 1.081893 |
| C22 | C24 | 1.381301 |
| C23 | H41 | 1.093621 |
| C23 | C26 | 1.515814 |
| C23 | H42 | 1.093776 |
| C25 | C27 | 1.521722 |
| C25 | H45 | 1.092948 |
| C25 | H44 | 1.094870 |
| C26 | H46 | 1.090976 |
| C26 | H47 | 1.089836 |
| C27 | H48 | 1.091339 |
| C27 | H49 | 1.092385 |
| C27 | H50 | 1.090947 |
| C28 | H51 | 1.095427 |
| C28 | C29 | 1.513977 |
| C28 | H52 | 1.092211 |
Solvation input
| CPCM Dielectric | -0.03699098Eh |
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 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21521138 | Eh |
| Nuclear Repulsion | 3110.97367440 | Eh |
| Electronic Energy | -4916.18888578 | Eh |
| One Electron Energy | -8659.48900647 | Eh |
| Two Electron Energy | 3743.30012069 | Eh |
| Potential Energy | -3604.16386034 | Eh |
| Kinetic Energy | 1798.94864896 | Eh |
| Virial Ratio | 2.00348346 | |
| Dispersion correction | -0.030860547 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.03055 | 30.25502 | -1.77553 |
| y | -41.82692 | 40.68743 | -1.13949 |
| z | -21.96064 | 21.17359 | -0.78705 |
| μ [Debye] | 5.72349 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21521138 | Eh |
| Final Single Point Energy | -1805.24607193 | |
| CPCM Dielectric | -0.03699098 | Eh |
| Nuclear Repulsion | 3110.9736744 | Eh |
| Dispersion correction | -0.030860547 | Eh |
Report data
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