GENERAL INFO
| Title: | flumiclorac-pentyl_CONF103_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363839 |
| 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 | 1.721264 |
| F2 | C19 | 1.335844 |
| O3 | C15 | 1.204319 |
| O4 | C16 | 1.204322 |
| O5 | C20 | 1.348722 |
| O5 | C28 | 1.405934 |
| O6 | C26 | 1.442979 |
| O6 | C29 | 1.317752 |
| O7 | C29 | 1.205031 |
| N8 | C16 | 1.392712 |
| N8 | C15 | 1.392474 |
| N8 | C17 | 1.405091 |
| C9 | C10 | 1.528573 |
| C9 | H30 | 1.094087 |
| C9 | H31 | 1.090731 |
| C9 | C11 | 1.529888 |
| C10 | H32 | 1.093847 |
| C10 | H33 | 1.090287 |
| C10 | C12 | 1.529877 |
| C11 | H34 | 1.092515 |
| C11 | H35 | 1.094535 |
| C11 | C13 | 1.483347 |
| C12 | H37 | 1.095095 |
| C12 | C14 | 1.482714 |
| C12 | H36 | 1.092802 |
| C13 | C14 | 1.334071 |
| C13 | C15 | 1.484310 |
| C14 | C16 | 1.481691 |
| C17 | C18 | 1.388404 |
| C17 | C19 | 1.382752 |
| C18 | C20 | 1.388897 |
| C18 | H38 | 1.082312 |
| C19 | C22 | 1.378280 |
| C20 | C24 | 1.397157 |
| C21 | C23 | 1.524225 |
| C21 | H40 | 1.094411 |
| C21 | H39 | 1.095508 |
| C21 | C25 | 1.522074 |
| C22 | C24 | 1.382213 |
| C22 | H43 | 1.081748 |
| C23 | H42 | 1.093319 |
| C23 | H41 | 1.094094 |
| C23 | C26 | 1.516680 |
| C25 | H44 | 1.094163 |
| C25 | H45 | 1.095034 |
| C25 | C27 | 1.521223 |
| C26 | H47 | 1.088829 |
| C26 | H46 | 1.090864 |
| C27 | H48 | 1.092389 |
| C27 | H49 | 1.092276 |
| C27 | H50 | 1.090516 |
| C28 | H51 | 1.091610 |
| C28 | H52 | 1.094156 |
| C28 | C29 | 1.515624 |
Solvation input
| CPCM Dielectric | -0.04980954Eh |
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 | -1805.20576730 | Eh |
| Nuclear Repulsion | 3129.35231809 | Eh |
| Electronic Energy | -4934.55808539 | Eh |
| One Electron Energy | -8696.76036523 | Eh |
| Two Electron Energy | 3762.20227984 | Eh |
| Potential Energy | -3604.14424090 | Eh |
| Kinetic Energy | 1798.93847360 | Eh |
| Virial Ratio | 2.00348388 | |
| Dispersion correction | -0.032263846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.30960 | 31.55721 | -1.75240 |
| y | -42.26545 | 40.07042 | -2.19503 |
| z | -25.40569 | 23.16495 | -2.24074 |
| μ [Debye] | 9.13279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.2057673 | Eh |
| Final Single Point Energy | -1805.23803115 | |
| CPCM Dielectric | -0.04980954 | Eh |
| Nuclear Repulsion | 3129.35231809 | Eh |
| Dispersion correction | -0.032263846 | Eh |
Report data
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