GENERAL INFO
| Title: | flumiclorac-pentyl_CONF310_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363943 |
| 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 | 1.721237 |
| F2 | C19 | 1.335091 |
| O3 | C15 | 1.202712 |
| O4 | C16 | 1.202427 |
| O5 | C28 | 1.404651 |
| O5 | C20 | 1.345696 |
| O6 | C26 | 1.441110 |
| O6 | C29 | 1.319348 |
| O7 | C29 | 1.202634 |
| N8 | C16 | 1.392807 |
| N8 | C15 | 1.392468 |
| N8 | C17 | 1.404121 |
| C9 | C10 | 1.528360 |
| C9 | H30 | 1.093826 |
| C9 | H31 | 1.090816 |
| C9 | C11 | 1.529725 |
| C10 | H32 | 1.093794 |
| C10 | C12 | 1.529722 |
| C10 | H33 | 1.090969 |
| C11 | C13 | 1.483173 |
| C11 | H35 | 1.095118 |
| C11 | H34 | 1.093027 |
| C12 | H37 | 1.095168 |
| C12 | C14 | 1.483490 |
| C12 | H36 | 1.092704 |
| C13 | C15 | 1.483872 |
| C13 | C14 | 1.333900 |
| C14 | C16 | 1.484018 |
| C17 | C19 | 1.382174 |
| C17 | C18 | 1.388270 |
| C18 | H38 | 1.082131 |
| C18 | C20 | 1.388320 |
| C19 | C22 | 1.379107 |
| C20 | C24 | 1.397003 |
| C21 | C23 | 1.524189 |
| C21 | H39 | 1.095416 |
| C21 | H40 | 1.094142 |
| C21 | C25 | 1.526430 |
| C22 | H43 | 1.081893 |
| C22 | C24 | 1.382230 |
| C23 | C26 | 1.516770 |
| C23 | H42 | 1.094364 |
| C23 | H41 | 1.093085 |
| C25 | H45 | 1.093144 |
| C25 | H44 | 1.095077 |
| C25 | C27 | 1.522469 |
| C26 | H46 | 1.089501 |
| C26 | H47 | 1.091307 |
| C27 | H50 | 1.092385 |
| C27 | H49 | 1.091164 |
| C27 | H48 | 1.091021 |
| C28 | H51 | 1.093882 |
| C28 | H52 | 1.092262 |
| C28 | C29 | 1.518318 |
Solvation input
| CPCM Dielectric | -0.03954403Eh |
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 | -1805.21530708 | Eh |
| Nuclear Repulsion | 3096.61666727 | Eh |
| Electronic Energy | -4901.83197436 | Eh |
| One Electron Energy | -8631.30333639 | Eh |
| Two Electron Energy | 3729.47136204 | Eh |
| Potential Energy | -3604.16661012 | Eh |
| Kinetic Energy | 1798.95130303 | Eh |
| Virial Ratio | 2.00348203 | |
| Dispersion correction | -0.030172568 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.70072 | 33.44358 | -2.25714 |
| y | -45.50900 | 42.89601 | -2.61299 |
| z | -24.31938 | 24.27627 | -0.04311 |
| μ [Debye] | 8.77721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21530708 | Eh |
| Final Single Point Energy | -1805.24547965 | |
| CPCM Dielectric | -0.03954403 | Eh |
| Nuclear Repulsion | 3096.61666727 | Eh |
| Dispersion correction | -0.030172568 | Eh |
Report data
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