GENERAL INFO
| Title: | flumiclorac-pentyl_CONF385_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363916 |
| 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 | 1.721104 |
| F2 | C19 | 1.335489 |
| O3 | C15 | 1.201790 |
| O4 | C16 | 1.203064 |
| O5 | C28 | 1.405044 |
| O5 | C20 | 1.345758 |
| O6 | C26 | 1.440309 |
| O6 | C29 | 1.316571 |
| O7 | C29 | 1.202824 |
| N8 | C16 | 1.395251 |
| N8 | C15 | 1.393636 |
| N8 | C17 | 1.401744 |
| C9 | C11 | 1.529855 |
| C9 | H31 | 1.090889 |
| C9 | H30 | 1.093730 |
| C9 | C10 | 1.528483 |
| C10 | C12 | 1.529397 |
| C10 | H32 | 1.093741 |
| C10 | H33 | 1.090838 |
| C11 | H35 | 1.095141 |
| C11 | H34 | 1.092539 |
| C11 | C13 | 1.482617 |
| C12 | C14 | 1.482547 |
| C12 | H37 | 1.095702 |
| C12 | H36 | 1.092574 |
| C13 | C14 | 1.333484 |
| C13 | C15 | 1.484434 |
| C14 | C16 | 1.481105 |
| C17 | C19 | 1.382634 |
| C17 | C18 | 1.388574 |
| C18 | C20 | 1.386302 |
| C18 | H38 | 1.081118 |
| C19 | C22 | 1.380048 |
| C20 | C24 | 1.396395 |
| C21 | C25 | 1.522755 |
| C21 | H39 | 1.094279 |
| C21 | C23 | 1.523973 |
| C21 | H40 | 1.095087 |
| C22 | H43 | 1.082069 |
| C22 | C24 | 1.382617 |
| C23 | H42 | 1.094103 |
| C23 | H41 | 1.094441 |
| C23 | C26 | 1.510844 |
| C25 | H44 | 1.094492 |
| C25 | H45 | 1.094378 |
| C25 | C27 | 1.520422 |
| C26 | H47 | 1.092231 |
| C26 | H46 | 1.091991 |
| C27 | H49 | 1.092033 |
| C27 | H48 | 1.092492 |
| C27 | H50 | 1.091130 |
| C28 | H51 | 1.092604 |
| C28 | H52 | 1.093810 |
| C28 | C29 | 1.519491 |
Solvation input
| CPCM Dielectric | -0.03949171Eh |
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 | -1805.21725262 | Eh |
| Nuclear Repulsion | 3057.55034196 | Eh |
| Electronic Energy | -4862.76759458 | Eh |
| One Electron Energy | -8553.55769031 | Eh |
| Two Electron Energy | 3690.79009574 | Eh |
| Potential Energy | -3604.18420275 | Eh |
| Kinetic Energy | 1798.96695013 | Eh |
| Virial Ratio | 2.00347438 | |
| Dispersion correction | -0.028166999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.30581 | 27.59374 | -1.71206 |
| y | -44.89545 | 43.02451 | -1.87094 |
| z | -41.95478 | 39.35090 | -2.60388 |
| μ [Debye] | 9.23892 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21725262 | Eh |
| Final Single Point Energy | -1805.24541962 | |
| CPCM Dielectric | -0.03949171 | Eh |
| Nuclear Repulsion | 3057.55034196 | Eh |
| Dispersion correction | -0.028166999 | Eh |
Report data
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