GENERAL INFO
| Title: | flumiclorac-pentyl_CONF316_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363940 |
| 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 | 1.722027 |
| F2 | C19 | 1.335357 |
| O3 | C15 | 1.202347 |
| O4 | C16 | 1.202501 |
| O5 | C20 | 1.342363 |
| O5 | C28 | 1.406067 |
| O6 | C29 | 1.313905 |
| O6 | C26 | 1.441222 |
| O7 | C29 | 1.205167 |
| N8 | C16 | 1.394159 |
| N8 | C17 | 1.403653 |
| N8 | C15 | 1.393493 |
| C9 | C10 | 1.528744 |
| C9 | H30 | 1.095008 |
| C9 | H31 | 1.091300 |
| C9 | C11 | 1.529650 |
| C10 | C12 | 1.530181 |
| C10 | H33 | 1.090740 |
| C10 | H32 | 1.093916 |
| C11 | H34 | 1.092413 |
| C11 | C13 | 1.483562 |
| C11 | H35 | 1.094975 |
| C12 | H37 | 1.095632 |
| C12 | H36 | 1.092923 |
| C12 | C14 | 1.483215 |
| C13 | C15 | 1.483551 |
| C13 | C14 | 1.333363 |
| C14 | C16 | 1.483034 |
| C17 | C18 | 1.390207 |
| C17 | C19 | 1.383650 |
| C18 | C20 | 1.388056 |
| C18 | H38 | 1.081725 |
| C19 | C22 | 1.377964 |
| C20 | C24 | 1.398205 |
| C21 | H40 | 1.094314 |
| C21 | H39 | 1.095375 |
| C21 | C23 | 1.524620 |
| C21 | C25 | 1.523872 |
| C22 | H43 | 1.081863 |
| C22 | C24 | 1.381010 |
| C23 | H41 | 1.094909 |
| C23 | C26 | 1.517724 |
| C23 | H42 | 1.090634 |
| C25 | C27 | 1.521608 |
| C25 | H44 | 1.094404 |
| C25 | H45 | 1.094696 |
| C26 | H47 | 1.088579 |
| C26 | H46 | 1.092348 |
| C27 | H50 | 1.090947 |
| C27 | H48 | 1.092269 |
| C27 | H49 | 1.091751 |
| C28 | H51 | 1.096457 |
| C28 | H52 | 1.090169 |
| C28 | C29 | 1.515261 |
Solvation input
| CPCM Dielectric | -0.03674795Eh |
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 | -1805.21260236 | Eh |
| Nuclear Repulsion | 3107.05788183 | Eh |
| Electronic Energy | -4912.27048419 | Eh |
| One Electron Energy | -8651.69723154 | Eh |
| Two Electron Energy | 3739.42674735 | Eh |
| Potential Energy | -3604.16271191 | Eh |
| Kinetic Energy | 1798.95010955 | Eh |
| Virial Ratio | 2.00348119 | |
| Dispersion correction | -0.031444387 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.33420 | 29.16462 | -2.16958 |
| y | -41.06214 | 39.92451 | -1.13762 |
| z | -17.66838 | 16.95491 | -0.71347 |
| μ [Debye] | 6.48547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21260236 | Eh |
| Final Single Point Energy | -1805.24404675 | |
| CPCM Dielectric | -0.03674795 | Eh |
| Nuclear Repulsion | 3107.05788183 | Eh |
| Dispersion correction | -0.031444387 | Eh |
Report data
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