GENERAL INFO
| Title: | flumiclorac-pentyl_CONF369_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363923 |
| 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 | 1.720881 |
| F2 | C19 | 1.335260 |
| O3 | C15 | 1.202978 |
| O4 | C16 | 1.202106 |
| O5 | C20 | 1.349977 |
| O5 | C28 | 1.407968 |
| O6 | C29 | 1.315561 |
| O6 | C26 | 1.439650 |
| O7 | C29 | 1.204360 |
| N8 | C17 | 1.402460 |
| N8 | C16 | 1.393550 |
| N8 | C15 | 1.392678 |
| C9 | H30 | 1.090773 |
| C9 | C11 | 1.529888 |
| C9 | H31 | 1.093611 |
| C9 | C10 | 1.528348 |
| C10 | H33 | 1.093583 |
| C10 | H32 | 1.090723 |
| C10 | C12 | 1.529605 |
| C11 | C13 | 1.483165 |
| C11 | H34 | 1.094859 |
| C11 | H35 | 1.092609 |
| C12 | H37 | 1.092625 |
| C12 | C14 | 1.482741 |
| C12 | H36 | 1.094871 |
| C13 | C15 | 1.483202 |
| C13 | C14 | 1.333635 |
| C14 | C16 | 1.483305 |
| C17 | C19 | 1.384336 |
| C17 | C18 | 1.387480 |
| C18 | H38 | 1.082074 |
| C18 | C20 | 1.387486 |
| C19 | C22 | 1.378142 |
| C20 | C24 | 1.395257 |
| C21 | H39 | 1.094971 |
| C21 | H40 | 1.093384 |
| C21 | C25 | 1.525606 |
| C21 | C23 | 1.527441 |
| C22 | C24 | 1.383750 |
| C22 | H43 | 1.082024 |
| C23 | C26 | 1.515046 |
| C23 | H41 | 1.095143 |
| C23 | H42 | 1.092303 |
| C25 | H45 | 1.094572 |
| C25 | H44 | 1.093787 |
| C25 | C27 | 1.521452 |
| C26 | H47 | 1.089902 |
| C26 | H46 | 1.091395 |
| C27 | H48 | 1.091148 |
| C27 | H49 | 1.091302 |
| C27 | H50 | 1.091266 |
| C28 | H52 | 1.092910 |
| C28 | C29 | 1.517062 |
| C28 | H51 | 1.092431 |
Solvation input
| CPCM Dielectric | -0.03739720Eh |
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 | -1805.21272083 | Eh |
| Nuclear Repulsion | 3134.94802597 | Eh |
| Electronic Energy | -4940.16074680 | Eh |
| One Electron Energy | -8708.52335889 | Eh |
| Two Electron Energy | 3768.36261209 | Eh |
| Potential Energy | -3604.17581394 | Eh |
| Kinetic Energy | 1798.96309310 | Eh |
| Virial Ratio | 2.00347402 | |
| Dispersion correction | -0.031369419 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.34096 | 21.88473 | -1.45622 |
| y | -24.65001 | 24.06873 | -0.58129 |
| z | -19.97895 | 19.66196 | -0.31699 |
| μ [Debye] | 4.06605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21272083 | Eh |
| Final Single Point Energy | -1805.24409025 | |
| CPCM Dielectric | -0.0373972 | Eh |
| Nuclear Repulsion | 3134.94802597 | Eh |
| Dispersion correction | -0.031369419 | Eh |
Report data
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