GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364034 |
| 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 | 1.721391 |
| F2 | C19 | 1.335807 |
| O3 | C15 | 1.202830 |
| O4 | C16 | 1.201899 |
| O5 | C20 | 1.343980 |
| O5 | C28 | 1.402067 |
| O6 | C29 | 1.317094 |
| O6 | C26 | 1.439575 |
| O7 | C29 | 1.203251 |
| N8 | C17 | 1.402591 |
| N8 | C15 | 1.392734 |
| N8 | C16 | 1.393824 |
| C9 | C11 | 1.529701 |
| C9 | H31 | 1.090834 |
| C9 | H30 | 1.093772 |
| C9 | C10 | 1.528330 |
| C10 | C12 | 1.529654 |
| C10 | H33 | 1.090914 |
| C10 | H32 | 1.093597 |
| C11 | C13 | 1.482787 |
| C11 | H34 | 1.091998 |
| C11 | H35 | 1.094268 |
| C12 | C14 | 1.482996 |
| C12 | H37 | 1.094749 |
| C12 | H36 | 1.092557 |
| C13 | C15 | 1.483778 |
| C13 | C14 | 1.333555 |
| C14 | C16 | 1.482679 |
| C17 | C19 | 1.382655 |
| C17 | C18 | 1.389495 |
| C18 | H38 | 1.081366 |
| C18 | C20 | 1.387720 |
| C19 | C22 | 1.378784 |
| C20 | C24 | 1.397677 |
| C21 | H40 | 1.095484 |
| C21 | C25 | 1.523457 |
| C21 | C23 | 1.524388 |
| C21 | H39 | 1.093964 |
| C22 | C24 | 1.381942 |
| C22 | H43 | 1.081924 |
| C23 | H41 | 1.094410 |
| C23 | H42 | 1.094024 |
| C23 | C26 | 1.511275 |
| C25 | H45 | 1.094287 |
| C25 | H44 | 1.094425 |
| C25 | C27 | 1.520900 |
| C26 | H46 | 1.093005 |
| C26 | H47 | 1.092002 |
| C27 | H49 | 1.091878 |
| C27 | H50 | 1.091040 |
| C27 | H48 | 1.091818 |
| C28 | H51 | 1.092258 |
| C28 | C29 | 1.514328 |
| C28 | H52 | 1.095472 |
Solvation input
| CPCM Dielectric | -0.03987494Eh |
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 | -1805.21886119 | Eh |
| Nuclear Repulsion | 2924.17088956 | Eh |
| Electronic Energy | -4729.38975075 | Eh |
| One Electron Energy | -8286.68707555 | Eh |
| Two Electron Energy | 3557.29732480 | Eh |
| Potential Energy | -3604.17972139 | Eh |
| Kinetic Energy | 1798.96086020 | Eh |
| Virial Ratio | 2.00347868 | |
| Dispersion correction | -0.024317736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.64620 | 14.28410 | -1.36209 |
| y | -52.00997 | 50.11779 | -1.89218 |
| z | -43.40065 | 40.95261 | -2.44803 |
| μ [Debye] | 8.59282 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21886119 | Eh |
| Final Single Point Energy | -1805.24317893 | |
| CPCM Dielectric | -0.03987494 | Eh |
| Nuclear Repulsion | 2924.17088956 | Eh |
| Dispersion correction | -0.024317736 | Eh |
Report data
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