GENERAL INFO
| Title: | flumiclorac-pentyl_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363856 |
| 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 | 1.721254 |
| F2 | C19 | 1.335668 |
| O3 | C15 | 1.203051 |
| O4 | C16 | 1.201948 |
| O5 | C20 | 1.344853 |
| O5 | C28 | 1.405553 |
| O6 | C29 | 1.312932 |
| O6 | C26 | 1.440430 |
| O7 | C29 | 1.205053 |
| N8 | C16 | 1.393565 |
| N8 | C17 | 1.402962 |
| N8 | C15 | 1.393111 |
| C9 | C10 | 1.528250 |
| C9 | H31 | 1.093743 |
| C9 | C11 | 1.530005 |
| C9 | H30 | 1.090866 |
| C10 | H32 | 1.090872 |
| C10 | H33 | 1.093798 |
| C10 | C12 | 1.529840 |
| C11 | H35 | 1.092676 |
| C11 | H34 | 1.094853 |
| C11 | C13 | 1.483311 |
| C12 | H36 | 1.094948 |
| C12 | C14 | 1.482889 |
| C12 | H37 | 1.092622 |
| C13 | C15 | 1.482811 |
| C13 | C14 | 1.333700 |
| C14 | C16 | 1.483774 |
| C17 | C18 | 1.389304 |
| C17 | C19 | 1.382721 |
| C18 | H38 | 1.082166 |
| C18 | C20 | 1.387262 |
| C19 | C22 | 1.379376 |
| C20 | C24 | 1.396903 |
| C21 | C23 | 1.524306 |
| C21 | H40 | 1.093293 |
| C21 | C25 | 1.523253 |
| C21 | H39 | 1.094741 |
| C22 | C24 | 1.382038 |
| C22 | H43 | 1.081859 |
| C23 | H41 | 1.094321 |
| C23 | H42 | 1.094147 |
| C23 | C26 | 1.511775 |
| C25 | H44 | 1.094361 |
| C25 | H45 | 1.094556 |
| C25 | C27 | 1.521150 |
| C26 | H47 | 1.092584 |
| C26 | H46 | 1.092138 |
| C27 | H48 | 1.091953 |
| C27 | H50 | 1.091183 |
| C27 | H49 | 1.092150 |
| C28 | H51 | 1.092455 |
| C28 | C29 | 1.517740 |
| C28 | H52 | 1.094058 |
Solvation input
| CPCM Dielectric | -0.03601580Eh |
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 | -1805.21742042 | Eh |
| Nuclear Repulsion | 3128.95500102 | Eh |
| Electronic Energy | -4934.17242144 | Eh |
| One Electron Energy | -8696.35882840 | Eh |
| Two Electron Energy | 3762.18640696 | Eh |
| Potential Energy | -3604.17580758 | Eh |
| Kinetic Energy | 1798.95838717 | Eh |
| Virial Ratio | 2.00347925 | |
| Dispersion correction | -0.030990188 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.46489 | 15.94606 | -1.51882 |
| y | -19.64908 | 18.83453 | -0.81456 |
| z | 22.74655 | -22.25599 | 0.49055 |
| μ [Debye] | 4.55470 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21742042 | Eh |
| Final Single Point Energy | -1805.24841061 | |
| CPCM Dielectric | -0.0360158 | Eh |
| Nuclear Repulsion | 3128.95500102 | Eh |
| Dispersion correction | -0.030990188 | Eh |
Report data
This HTML file
