GENERAL INFO
| Title: | flumiclorac-pentyl_CONF215_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363809 |
| 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 | 1.720953 |
| F2 | C19 | 1.335532 |
| O3 | C15 | 1.204316 |
| O4 | C16 | 1.204152 |
| O5 | C20 | 1.348913 |
| O5 | C28 | 1.407786 |
| O6 | C29 | 1.317092 |
| O6 | C26 | 1.443161 |
| O7 | C29 | 1.205583 |
| N8 | C16 | 1.393006 |
| N8 | C15 | 1.393460 |
| N8 | C17 | 1.403416 |
| C9 | C10 | 1.528093 |
| C9 | H30 | 1.093939 |
| C9 | H31 | 1.090346 |
| C9 | C11 | 1.529402 |
| C10 | C12 | 1.529570 |
| C10 | H33 | 1.090310 |
| C10 | H32 | 1.093240 |
| C11 | C13 | 1.482336 |
| C11 | H35 | 1.094372 |
| C11 | H34 | 1.092328 |
| C12 | C14 | 1.482759 |
| C12 | H36 | 1.092312 |
| C12 | H37 | 1.094655 |
| C13 | C14 | 1.333787 |
| C13 | C15 | 1.481964 |
| C14 | C16 | 1.481738 |
| C17 | C18 | 1.388702 |
| C17 | C19 | 1.382156 |
| C18 | C20 | 1.386774 |
| C18 | H38 | 1.081047 |
| C19 | C22 | 1.379711 |
| C20 | C24 | 1.396828 |
| C21 | C25 | 1.523284 |
| C21 | H39 | 1.094775 |
| C21 | C23 | 1.526010 |
| C21 | H40 | 1.094547 |
| C22 | H43 | 1.081824 |
| C22 | C24 | 1.382240 |
| C23 | H42 | 1.092140 |
| C23 | H41 | 1.094121 |
| C23 | C26 | 1.516938 |
| C25 | H44 | 1.093420 |
| C25 | C27 | 1.521302 |
| C25 | H45 | 1.094193 |
| C26 | H47 | 1.088333 |
| C26 | H46 | 1.090914 |
| C27 | H49 | 1.090456 |
| C27 | H48 | 1.091749 |
| C27 | H50 | 1.091842 |
| C28 | H51 | 1.092015 |
| C28 | H52 | 1.093278 |
| C28 | C29 | 1.516956 |
Solvation input
| CPCM Dielectric | -0.04870127Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20503671 | Eh |
| Nuclear Repulsion | 3127.02016602 | Eh |
| Electronic Energy | -4932.22520272 | Eh |
| One Electron Energy | -8691.86184556 | Eh |
| Two Electron Energy | 3759.63664284 | Eh |
| Potential Energy | -3604.15604729 | Eh |
| Kinetic Energy | 1798.95101058 | Eh |
| Virial Ratio | 2.00347648 | |
| Dispersion correction | -0.031819934 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.00872 | 32.04352 | -1.96520 |
| y | -45.05198 | 42.89015 | -2.16183 |
| z | -27.93223 | 25.59832 | -2.33392 |
| μ [Debye] | 9.50465 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20503671 | Eh |
| Final Single Point Energy | -1805.23685664 | |
| CPCM Dielectric | -0.04870127 | Eh |
| Nuclear Repulsion | 3127.02016602 | Eh |
| Dispersion correction | -0.031819934 | Eh |
Report data
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