GENERAL INFO
| Title: | flumiclorac-pentyl_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364015 |
| 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 | 1.721745 |
| F2 | C19 | 1.335156 |
| O3 | C15 | 1.202309 |
| O4 | C16 | 1.202501 |
| O5 | C28 | 1.403667 |
| O5 | C20 | 1.343951 |
| O6 | C26 | 1.442916 |
| O6 | C29 | 1.314197 |
| O7 | C29 | 1.205225 |
| N8 | C16 | 1.393769 |
| N8 | C15 | 1.393381 |
| N8 | C17 | 1.402834 |
| C9 | H31 | 1.093494 |
| C9 | C11 | 1.529815 |
| C9 | C10 | 1.528181 |
| C9 | H30 | 1.090421 |
| C10 | H32 | 1.090568 |
| C10 | H33 | 1.094231 |
| C10 | C12 | 1.529392 |
| C11 | C13 | 1.482977 |
| C11 | H35 | 1.092807 |
| C11 | H34 | 1.094976 |
| C12 | H37 | 1.092877 |
| C12 | H36 | 1.094835 |
| C12 | C14 | 1.482627 |
| C13 | C15 | 1.483879 |
| C13 | C14 | 1.333324 |
| C14 | C16 | 1.482440 |
| C17 | C19 | 1.381751 |
| C17 | C18 | 1.389862 |
| C18 | C20 | 1.387237 |
| C18 | H38 | 1.081680 |
| C19 | C22 | 1.379385 |
| C20 | C24 | 1.398205 |
| C21 | C25 | 1.523242 |
| C21 | C23 | 1.524802 |
| C21 | H39 | 1.093216 |
| C21 | H40 | 1.093459 |
| C22 | H43 | 1.081951 |
| C22 | C24 | 1.381562 |
| C23 | C26 | 1.514065 |
| C23 | H42 | 1.093213 |
| C23 | H41 | 1.094396 |
| C25 | H44 | 1.093290 |
| C25 | C27 | 1.521952 |
| C25 | H45 | 1.094163 |
| C26 | H46 | 1.090969 |
| C26 | H47 | 1.089117 |
| C27 | H49 | 1.092222 |
| C27 | H50 | 1.091770 |
| C27 | H48 | 1.091240 |
| C28 | H51 | 1.092534 |
| C28 | H52 | 1.094061 |
| C28 | C29 | 1.516661 |
Solvation input
| CPCM Dielectric | -0.03647657Eh |
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 | -1805.21500975 | Eh |
| Nuclear Repulsion | 3147.58374414 | Eh |
| Electronic Energy | -4952.79875389 | Eh |
| One Electron Energy | -8733.02146614 | Eh |
| Two Electron Energy | 3780.22271225 | Eh |
| Potential Energy | -3604.17864437 | Eh |
| Kinetic Energy | 1798.96363461 | Eh |
| Virial Ratio | 2.00347499 | |
| Dispersion correction | -0.032727394 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.22577 | 30.65632 | -1.56945 |
| y | -40.05846 | 38.95090 | -1.10757 |
| z | 1.30863 | -1.16356 | 0.14507 |
| μ [Debye] | 4.89646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21500975 | Eh |
| Final Single Point Energy | -1805.24773715 | |
| CPCM Dielectric | -0.03647657 | Eh |
| Nuclear Repulsion | 3147.58374414 | Eh |
| Dispersion correction | -0.032727394 | Eh |
Report data
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