GENERAL INFO
| Title: | flumiclorac-pentyl_CONF432_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363905 |
| 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 | 1.721263 |
| F2 | C19 | 1.335064 |
| O3 | C15 | 1.202318 |
| O4 | C16 | 1.202914 |
| O5 | C28 | 1.405504 |
| O5 | C20 | 1.344109 |
| O6 | C29 | 1.313077 |
| O6 | C26 | 1.439739 |
| O7 | C29 | 1.205190 |
| N8 | C16 | 1.393098 |
| N8 | C15 | 1.391599 |
| N8 | C17 | 1.403380 |
| C9 | H31 | 1.090878 |
| C9 | C11 | 1.529817 |
| C9 | H30 | 1.093772 |
| C9 | C10 | 1.527774 |
| C10 | C12 | 1.530231 |
| C10 | H33 | 1.090941 |
| C10 | H32 | 1.093786 |
| C11 | H34 | 1.092627 |
| C11 | C13 | 1.482857 |
| C11 | H35 | 1.094802 |
| C12 | C14 | 1.483247 |
| C12 | H37 | 1.094880 |
| C12 | H36 | 1.092660 |
| C13 | C14 | 1.333798 |
| C13 | C15 | 1.483177 |
| C14 | C16 | 1.484273 |
| C17 | C19 | 1.382056 |
| C17 | C18 | 1.389030 |
| C18 | H38 | 1.082062 |
| C18 | C20 | 1.387910 |
| C19 | C22 | 1.379311 |
| C20 | C24 | 1.397736 |
| C21 | C25 | 1.525758 |
| C21 | H39 | 1.095107 |
| C21 | C23 | 1.524252 |
| C21 | H40 | 1.093957 |
| C22 | H43 | 1.081949 |
| C22 | C24 | 1.382098 |
| C23 | H41 | 1.093128 |
| C23 | C26 | 1.511910 |
| C23 | H42 | 1.094283 |
| C25 | C27 | 1.521198 |
| C25 | H45 | 1.093041 |
| C25 | H44 | 1.094222 |
| C26 | H46 | 1.092507 |
| C26 | H47 | 1.093383 |
| C27 | H49 | 1.090999 |
| C27 | H48 | 1.091992 |
| C27 | H50 | 1.091010 |
| C28 | C29 | 1.517003 |
| C28 | H51 | 1.092273 |
| C28 | H52 | 1.094351 |
Solvation input
| CPCM Dielectric | -0.03615272Eh |
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 | -1805.21650777 | Eh |
| Nuclear Repulsion | 3017.08542890 | Eh |
| Electronic Energy | -4822.30193667 | Eh |
| One Electron Energy | -8472.42561111 | Eh |
| Two Electron Energy | 3650.12367444 | Eh |
| Potential Energy | -3604.17649389 | Eh |
| Kinetic Energy | 1798.95998612 | Eh |
| Virial Ratio | 2.00347785 | |
| Dispersion correction | -0.026467491 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.59903 | 12.02508 | -1.57394 |
| y | -0.19029 | 0.35593 | 0.16564 |
| z | -43.56987 | 42.62641 | -0.94346 |
| μ [Debye] | 4.68330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21650777 | Eh |
| Final Single Point Energy | -1805.24297526 | |
| CPCM Dielectric | -0.03615272 | Eh |
| Nuclear Repulsion | 3017.0854289 | Eh |
| Dispersion correction | -0.026467491 | Eh |
Report data
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