GENERAL INFO
| Title: | flumiclorac-pentyl_CONF143_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363827 |
| 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 | 1.721394 |
| F2 | C19 | 1.335703 |
| O3 | C15 | 1.204684 |
| O4 | C16 | 1.204198 |
| O5 | C20 | 1.347656 |
| O5 | C28 | 1.405579 |
| O6 | C29 | 1.316504 |
| O6 | C26 | 1.442427 |
| O7 | C29 | 1.205206 |
| N8 | C17 | 1.402826 |
| N8 | C16 | 1.392506 |
| N8 | C15 | 1.391372 |
| C9 | H31 | 1.093467 |
| C9 | C11 | 1.529136 |
| C9 | H30 | 1.090321 |
| C9 | C10 | 1.527669 |
| C10 | C12 | 1.529288 |
| C10 | H32 | 1.090352 |
| C10 | H33 | 1.094267 |
| C11 | C13 | 1.481877 |
| C11 | H35 | 1.092416 |
| C11 | H34 | 1.095052 |
| C12 | H37 | 1.092450 |
| C12 | H36 | 1.094474 |
| C12 | C14 | 1.482486 |
| C13 | C15 | 1.481509 |
| C13 | C14 | 1.333426 |
| C14 | C16 | 1.481121 |
| C17 | C18 | 1.389288 |
| C17 | C19 | 1.381962 |
| C18 | C20 | 1.388130 |
| C18 | H38 | 1.082287 |
| C19 | C22 | 1.378423 |
| C20 | C24 | 1.398097 |
| C21 | C25 | 1.523561 |
| C21 | C23 | 1.525863 |
| C21 | H39 | 1.094293 |
| C21 | H40 | 1.093912 |
| C22 | H43 | 1.081733 |
| C22 | C24 | 1.382187 |
| C23 | H42 | 1.092782 |
| C23 | H41 | 1.093763 |
| C23 | C26 | 1.513023 |
| C25 | H45 | 1.094448 |
| C25 | H44 | 1.093582 |
| C25 | C27 | 1.520439 |
| C26 | H47 | 1.088938 |
| C26 | H46 | 1.090752 |
| C27 | H50 | 1.091647 |
| C27 | H49 | 1.091012 |
| C27 | H48 | 1.091455 |
| C28 | H51 | 1.094557 |
| C28 | H52 | 1.091994 |
| C28 | C29 | 1.514072 |
Solvation input
| CPCM Dielectric | -0.04862989Eh |
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 | -1805.20537314 | Eh |
| Nuclear Repulsion | 3093.43562449 | Eh |
| Electronic Energy | -4898.64099763 | Eh |
| One Electron Energy | -8625.03411213 | Eh |
| Two Electron Energy | 3726.39311449 | Eh |
| Potential Energy | -3604.16905270 | Eh |
| Kinetic Energy | 1798.96367956 | Eh |
| Virial Ratio | 2.00346961 | |
| Dispersion correction | -0.030984822 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.87370 | 27.96239 | -1.91132 |
| y | -49.23365 | 46.10247 | -3.13118 |
| z | -16.06512 | 16.27799 | 0.21288 |
| μ [Debye] | 9.34011 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20537314 | Eh |
| Final Single Point Energy | -1805.23635796 | |
| CPCM Dielectric | -0.04862989 | Eh |
| Nuclear Repulsion | 3093.43562449 | Eh |
| Dispersion correction | -0.030984822 | Eh |
Report data
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