GENERAL INFO
| Title: | flumiclorac-pentyl_CONF234_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363972 |
| 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 | 1.720240 |
| F2 | C19 | 1.335589 |
| O3 | C15 | 1.202917 |
| O4 | C16 | 1.201968 |
| O5 | C28 | 1.402326 |
| O5 | C20 | 1.344777 |
| O6 | C26 | 1.439197 |
| O6 | C29 | 1.319207 |
| O7 | C29 | 1.202045 |
| N8 | C15 | 1.392550 |
| N8 | C17 | 1.404020 |
| N8 | C16 | 1.393173 |
| C9 | H30 | 1.094043 |
| C9 | H31 | 1.090895 |
| C9 | C11 | 1.529568 |
| C9 | C10 | 1.528823 |
| C10 | H32 | 1.094142 |
| C10 | C12 | 1.529780 |
| C10 | H33 | 1.091067 |
| C11 | H34 | 1.092992 |
| C11 | H35 | 1.094895 |
| C11 | C13 | 1.482731 |
| C12 | H37 | 1.094909 |
| C12 | H36 | 1.092651 |
| C12 | C14 | 1.483314 |
| C13 | C15 | 1.482258 |
| C13 | C14 | 1.333679 |
| C14 | C16 | 1.484961 |
| C17 | C18 | 1.389076 |
| C17 | C19 | 1.382345 |
| C18 | H38 | 1.081786 |
| C18 | C20 | 1.386332 |
| C19 | C22 | 1.378961 |
| C20 | C24 | 1.397067 |
| C21 | C25 | 1.525585 |
| C21 | C23 | 1.525708 |
| C21 | H39 | 1.094725 |
| C21 | H40 | 1.094973 |
| C22 | H43 | 1.081780 |
| C22 | C24 | 1.382183 |
| C23 | C26 | 1.515783 |
| C23 | H41 | 1.094482 |
| C23 | H42 | 1.092741 |
| C25 | H44 | 1.093338 |
| C25 | C27 | 1.521490 |
| C25 | H45 | 1.094451 |
| C26 | H46 | 1.089877 |
| C26 | H47 | 1.091786 |
| C27 | H50 | 1.092366 |
| C27 | H49 | 1.090526 |
| C27 | H48 | 1.091234 |
| C28 | H51 | 1.094844 |
| C28 | C29 | 1.516188 |
| C28 | H52 | 1.092066 |
Solvation input
| CPCM Dielectric | -0.04006747Eh |
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 | -1805.21672322 | Eh |
| Nuclear Repulsion | 3018.90571898 | Eh |
| Electronic Energy | -4824.12244220 | Eh |
| One Electron Energy | -8476.71519918 | Eh |
| Two Electron Energy | 3652.59275699 | Eh |
| Potential Energy | -3604.17667013 | Eh |
| Kinetic Energy | 1798.95994692 | Eh |
| Virial Ratio | 2.00347800 | |
| Dispersion correction | -0.027048476 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.87684 | 25.98568 | -1.89116 |
| y | -48.19780 | 45.26768 | -2.93012 |
| z | -32.89157 | 32.62404 | -0.26753 |
| μ [Debye] | 8.89036 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21672322 | Eh |
| Final Single Point Energy | -1805.24377169 | |
| CPCM Dielectric | -0.04006747 | Eh |
| Nuclear Repulsion | 3018.90571898 | Eh |
| Dispersion correction | -0.027048476 | Eh |
Report data
This HTML file
