GENERAL INFO
| Title: | flumiclorac-pentyl_CONF464_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363899 |
| 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 | 1.721631 |
| F2 | C19 | 1.335828 |
| O3 | C15 | 1.202952 |
| O4 | C16 | 1.201956 |
| O5 | C20 | 1.346262 |
| O5 | C28 | 1.404036 |
| O6 | C26 | 1.441226 |
| O6 | C29 | 1.317792 |
| O7 | C29 | 1.202639 |
| N8 | C15 | 1.392693 |
| N8 | C17 | 1.403019 |
| N8 | C16 | 1.394182 |
| C9 | C11 | 1.530101 |
| C9 | C10 | 1.528017 |
| C9 | H30 | 1.090958 |
| C9 | H31 | 1.093820 |
| C10 | H32 | 1.090935 |
| C10 | H33 | 1.093948 |
| C10 | C12 | 1.529827 |
| C11 | C13 | 1.483456 |
| C11 | H34 | 1.094958 |
| C11 | H35 | 1.092623 |
| C12 | H37 | 1.092528 |
| C12 | C14 | 1.482710 |
| C12 | H36 | 1.094820 |
| C13 | C15 | 1.483419 |
| C13 | C14 | 1.333658 |
| C14 | C16 | 1.482646 |
| C17 | C19 | 1.383257 |
| C17 | C18 | 1.389147 |
| C18 | H38 | 1.082165 |
| C18 | C20 | 1.387059 |
| C19 | C22 | 1.379454 |
| C20 | C24 | 1.396696 |
| C21 | C23 | 1.525385 |
| C21 | H39 | 1.095155 |
| C21 | H40 | 1.094621 |
| C21 | C25 | 1.525677 |
| C22 | C24 | 1.382470 |
| C22 | H43 | 1.082017 |
| C23 | H42 | 1.092873 |
| C23 | C26 | 1.515826 |
| C23 | H41 | 1.092876 |
| C25 | H44 | 1.094353 |
| C25 | H45 | 1.093321 |
| C25 | C27 | 1.521922 |
| C26 | H47 | 1.092042 |
| C26 | H46 | 1.089791 |
| C27 | H49 | 1.090897 |
| C27 | H48 | 1.092619 |
| C27 | H50 | 1.091489 |
| C28 | H51 | 1.093773 |
| C28 | H52 | 1.092560 |
| C28 | C29 | 1.516451 |
Solvation input
| CPCM Dielectric | -0.03901247Eh |
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 | -1805.21632338 | Eh |
| Nuclear Repulsion | 3028.47481981 | Eh |
| Electronic Energy | -4833.69114318 | Eh |
| One Electron Energy | -8495.98214168 | Eh |
| Two Electron Energy | 3662.29099849 | Eh |
| Potential Energy | -3604.16897420 | Eh |
| Kinetic Energy | 1798.95265082 | Eh |
| Virial Ratio | 2.00348184 | |
| Dispersion correction | -0.027327496 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.62752 | 25.50957 | -2.11795 |
| y | -45.67116 | 42.89529 | -2.77587 |
| z | -32.37053 | 32.07883 | -0.29170 |
| μ [Debye] | 8.90582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21632338 | Eh |
| Final Single Point Energy | -1805.24365087 | |
| CPCM Dielectric | -0.03901247 | Eh |
| Nuclear Repulsion | 3028.47481981 | Eh |
| Dispersion correction | -0.027327496 | Eh |
Report data
This HTML file
